USER MOD reduce.3.24.130724 H: found=0, std=0, add=672, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 670 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 NoAdj-H: A 31 HIS HD1 : A 31 HIS ND1 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 74 HIS HD1 : A 74 HIS ND1 : A 103 ZNZN :(H bumps) USER MOD Set 1.1: A 89 SER OG : rot 106:sc= 1.39 USER MOD Set 1.2: A 93 HIS : no HE2:sc= -1.14 K(o=0.25,f=-1.5!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl -165:sc= -0.0634 (180deg=-0.413) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.685 K(o=-0.68,f=0) USER MOD Single : A 20 SER OG : rot -110:sc= -0.871 USER MOD Single : A 22 LYS NZ :NH3+ -165:sc= -0.0574 (180deg=-0.318) USER MOD Single : A 23 LYS NZ :NH3+ 165:sc= 1.25 (180deg=0.911) USER MOD Single : A 28 LYS NZ :NH3+ -167:sc= 1.04 (180deg=0.729) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.3 K(o=-1.3,f=-0.43) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 163:sc= -0.0871 (180deg=-0.375) USER MOD Single : A 44 LYS NZ :NH3+ -170:sc=-0.00917 (180deg=-0.13) USER MOD Single : A 50 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-1.9) USER MOD Single : A 51 GLN : amide:sc= 0.219 X(o=0.22,f=-0.051) USER MOD Single : A 57 LYS NZ :NH3+ 171:sc=-0.00598 (180deg=-0.109) USER MOD Single : A 61 SER OG : rot 140:sc= -0.363 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 SER OG : rot 96:sc= 0.124 USER MOD Single : A 69 SER OG : rot 30:sc= 0.655 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot 160:sc= 0.619 USER MOD Single : A 83 LYS NZ :NH3+ -165:sc= -0.0171 (180deg=-0.213) USER MOD Single : A 91 THR OG1 : rot 180:sc= 0.0552 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.141 -12.083 14.071 1.00 6.55 N ATOM 2 CA GLY A 1 8.906 -10.798 13.368 1.00 6.13 C ATOM 3 C GLY A 1 8.893 -10.966 11.864 1.00 5.56 C ATOM 4 O GLY A 1 9.770 -10.452 11.167 1.00 5.62 O ATOM 0 H1 GLY A 1 9.142 -11.922 15.098 1.00 6.55 H new ATOM 0 H2 GLY A 1 8.386 -12.755 13.827 1.00 6.55 H new ATOM 0 H3 GLY A 1 10.060 -12.474 13.781 1.00 6.55 H new ATOM 0 HA2 GLY A 1 7.955 -10.376 13.693 1.00 6.13 H new ATOM 0 HA3 GLY A 1 9.683 -10.086 13.646 1.00 6.13 H new ATOM 10 N ALA A 2 7.899 -11.687 11.361 1.00 5.41 N ATOM 11 CA ALA A 2 7.804 -11.968 9.936 1.00 5.31 C ATOM 12 C ALA A 2 6.786 -11.059 9.257 1.00 4.43 C ATOM 13 O ALA A 2 6.601 -11.122 8.042 1.00 4.77 O ATOM 14 CB ALA A 2 7.441 -13.429 9.709 1.00 6.37 C ATOM 0 H ALA A 2 7.146 -12.088 11.921 1.00 5.41 H new ATOM 0 HA ALA A 2 8.779 -11.771 9.490 1.00 5.31 H new ATOM 0 HB1 ALA A 2 7.373 -13.625 8.639 1.00 6.37 H new ATOM 0 HB2 ALA A 2 8.209 -14.067 10.147 1.00 6.37 H new ATOM 0 HB3 ALA A 2 6.481 -13.642 10.178 1.00 6.37 H new ATOM 20 N MET A 3 6.121 -10.220 10.041 1.00 3.71 N ATOM 21 CA MET A 3 5.135 -9.303 9.489 1.00 3.29 C ATOM 22 C MET A 3 5.782 -7.983 9.104 1.00 2.27 C ATOM 23 O MET A 3 5.609 -7.505 7.983 1.00 2.62 O ATOM 24 CB MET A 3 3.992 -9.057 10.478 1.00 3.97 C ATOM 25 CG MET A 3 3.088 -10.262 10.676 1.00 4.59 C ATOM 26 SD MET A 3 1.675 -9.916 11.744 1.00 5.49 S ATOM 27 CE MET A 3 2.495 -9.498 13.282 1.00 6.18 C ATOM 0 H MET A 3 6.245 -10.156 11.051 1.00 3.71 H new ATOM 0 HA MET A 3 4.721 -9.766 8.593 1.00 3.29 H new ATOM 0 HB2 MET A 3 4.412 -8.767 11.441 1.00 3.97 H new ATOM 0 HB3 MET A 3 3.392 -8.218 10.126 1.00 3.97 H new ATOM 0 HG2 MET A 3 2.728 -10.602 9.705 1.00 4.59 H new ATOM 0 HG3 MET A 3 3.669 -11.079 11.105 1.00 4.59 H new ATOM 0 HE1 MET A 3 1.772 -9.521 14.098 1.00 6.18 H new ATOM 0 HE2 MET A 3 3.288 -10.220 13.480 1.00 6.18 H new ATOM 0 HE3 MET A 3 2.925 -8.499 13.206 1.00 6.18 H new ATOM 37 N GLU A 4 6.534 -7.404 10.032 1.00 1.66 N ATOM 38 CA GLU A 4 7.177 -6.122 9.802 1.00 1.27 C ATOM 39 C GLU A 4 8.311 -6.261 8.799 1.00 1.17 C ATOM 40 O GLU A 4 9.104 -7.199 8.881 1.00 1.64 O ATOM 41 CB GLU A 4 7.711 -5.542 11.111 1.00 2.01 C ATOM 42 CG GLU A 4 8.387 -4.193 10.942 1.00 2.51 C ATOM 43 CD GLU A 4 8.928 -3.648 12.241 1.00 3.17 C ATOM 44 OE1 GLU A 4 8.187 -2.931 12.939 1.00 3.76 O ATOM 45 OE2 GLU A 4 10.100 -3.926 12.565 1.00 3.52 O ATOM 0 H GLU A 4 6.712 -7.806 10.953 1.00 1.66 H new ATOM 0 HA GLU A 4 6.429 -5.441 9.395 1.00 1.27 H new ATOM 0 HB2 GLU A 4 6.887 -5.441 11.818 1.00 2.01 H new ATOM 0 HB3 GLU A 4 8.422 -6.244 11.548 1.00 2.01 H new ATOM 0 HG2 GLU A 4 9.202 -4.287 10.224 1.00 2.51 H new ATOM 0 HG3 GLU A 4 7.674 -3.483 10.524 1.00 2.51 H new ATOM 52 N ARG A 5 8.383 -5.314 7.865 1.00 0.96 N ATOM 53 CA ARG A 5 9.399 -5.324 6.820 1.00 0.91 C ATOM 54 C ARG A 5 9.404 -6.659 6.089 1.00 0.81 C ATOM 55 O ARG A 5 10.345 -7.448 6.193 1.00 0.84 O ATOM 56 CB ARG A 5 10.774 -4.991 7.404 1.00 0.98 C ATOM 57 CG ARG A 5 10.935 -3.515 7.729 1.00 1.45 C ATOM 58 CD ARG A 5 12.177 -3.246 8.559 1.00 1.50 C ATOM 59 NE ARG A 5 11.988 -3.602 9.964 1.00 2.16 N ATOM 60 CZ ARG A 5 12.982 -3.727 10.840 1.00 2.56 C ATOM 61 NH1 ARG A 5 14.241 -3.578 10.446 1.00 2.34 N ATOM 62 NH2 ARG A 5 12.712 -3.999 12.108 1.00 3.55 N ATOM 0 H ARG A 5 7.741 -4.523 7.813 1.00 0.96 H new ATOM 0 HA ARG A 5 9.157 -4.552 6.089 1.00 0.91 H new ATOM 0 HB2 ARG A 5 10.930 -5.577 8.310 1.00 0.98 H new ATOM 0 HB3 ARG A 5 11.546 -5.288 6.695 1.00 0.98 H new ATOM 0 HG2 ARG A 5 10.988 -2.944 6.802 1.00 1.45 H new ATOM 0 HG3 ARG A 5 10.055 -3.165 8.269 1.00 1.45 H new ATOM 0 HD2 ARG A 5 13.014 -3.813 8.152 1.00 1.50 H new ATOM 0 HD3 ARG A 5 12.440 -2.191 8.485 1.00 1.50 H new ATOM 0 HE ARG A 5 11.036 -3.765 10.293 1.00 2.16 H new ATOM 0 HH11 ARG A 5 14.448 -3.367 9.470 1.00 2.34 H new ATOM 0 HH12 ARG A 5 15.001 -3.674 11.120 1.00 2.34 H new ATOM 0 HH21 ARG A 5 11.744 -4.112 12.411 1.00 3.55 H new ATOM 0 HH22 ARG A 5 13.472 -4.095 12.782 1.00 3.55 H new ATOM 76 N GLU A 6 8.312 -6.894 5.374 1.00 0.77 N ATOM 77 CA GLU A 6 8.128 -8.093 4.570 1.00 0.72 C ATOM 78 C GLU A 6 9.281 -8.253 3.575 1.00 0.62 C ATOM 79 O GLU A 6 9.912 -7.272 3.189 1.00 0.73 O ATOM 80 CB GLU A 6 6.778 -7.974 3.849 1.00 0.85 C ATOM 81 CG GLU A 6 6.397 -9.165 2.989 1.00 1.17 C ATOM 82 CD GLU A 6 4.958 -9.089 2.520 1.00 1.78 C ATOM 83 OE1 GLU A 6 4.503 -7.982 2.162 1.00 2.22 O ATOM 84 OE2 GLU A 6 4.281 -10.139 2.475 1.00 2.46 O ATOM 0 H GLU A 6 7.521 -6.251 5.336 1.00 0.77 H new ATOM 0 HA GLU A 6 8.128 -8.981 5.202 1.00 0.72 H new ATOM 0 HB2 GLU A 6 5.998 -7.821 4.595 1.00 0.85 H new ATOM 0 HB3 GLU A 6 6.797 -7.084 3.220 1.00 0.85 H new ATOM 0 HG2 GLU A 6 7.058 -9.214 2.124 1.00 1.17 H new ATOM 0 HG3 GLU A 6 6.546 -10.084 3.556 1.00 1.17 H new ATOM 91 N ASP A 7 9.573 -9.484 3.181 1.00 0.54 N ATOM 92 CA ASP A 7 10.664 -9.740 2.245 1.00 0.53 C ATOM 93 C ASP A 7 10.114 -10.039 0.856 1.00 0.46 C ATOM 94 O ASP A 7 10.743 -10.725 0.047 1.00 0.55 O ATOM 95 CB ASP A 7 11.550 -10.892 2.741 1.00 0.71 C ATOM 96 CG ASP A 7 10.885 -12.251 2.649 1.00 1.68 C ATOM 97 OD1 ASP A 7 9.846 -12.458 3.309 1.00 2.36 O ATOM 98 OD2 ASP A 7 11.417 -13.129 1.929 1.00 2.34 O ATOM 0 H ASP A 7 9.075 -10.318 3.491 1.00 0.54 H new ATOM 0 HA ASP A 7 11.281 -8.844 2.184 1.00 0.53 H new ATOM 0 HB2 ASP A 7 12.471 -10.907 2.159 1.00 0.71 H new ATOM 0 HB3 ASP A 7 11.831 -10.703 3.777 1.00 0.71 H new ATOM 103 N GLU A 8 8.942 -9.494 0.584 1.00 0.37 N ATOM 104 CA GLU A 8 8.269 -9.677 -0.688 1.00 0.34 C ATOM 105 C GLU A 8 7.451 -8.430 -1.000 1.00 0.28 C ATOM 106 O GLU A 8 6.973 -7.759 -0.089 1.00 0.29 O ATOM 107 CB GLU A 8 7.374 -10.916 -0.620 1.00 0.42 C ATOM 108 CG GLU A 8 6.647 -11.230 -1.917 1.00 0.46 C ATOM 109 CD GLU A 8 5.881 -12.532 -1.844 1.00 0.60 C ATOM 110 OE1 GLU A 8 6.381 -13.546 -2.378 1.00 0.71 O ATOM 111 OE2 GLU A 8 4.787 -12.550 -1.241 1.00 0.69 O ATOM 0 H GLU A 8 8.428 -8.909 1.243 1.00 0.37 H new ATOM 0 HA GLU A 8 8.999 -9.827 -1.483 1.00 0.34 H new ATOM 0 HB2 GLU A 8 7.983 -11.776 -0.340 1.00 0.42 H new ATOM 0 HB3 GLU A 8 6.638 -10.776 0.172 1.00 0.42 H new ATOM 0 HG2 GLU A 8 5.958 -10.418 -2.151 1.00 0.46 H new ATOM 0 HG3 GLU A 8 7.368 -11.281 -2.732 1.00 0.46 H new ATOM 118 N CYS A 9 7.267 -8.129 -2.276 1.00 0.27 N ATOM 119 CA CYS A 9 6.599 -6.900 -2.667 1.00 0.25 C ATOM 120 C CYS A 9 5.098 -7.084 -2.618 1.00 0.32 C ATOM 121 O CYS A 9 4.537 -7.864 -3.377 1.00 0.38 O ATOM 122 CB CYS A 9 6.999 -6.497 -4.082 1.00 0.26 C ATOM 123 SG CYS A 9 6.115 -5.057 -4.722 1.00 0.30 S ATOM 0 H CYS A 9 7.569 -8.716 -3.054 1.00 0.27 H new ATOM 0 HA CYS A 9 6.899 -6.117 -1.970 1.00 0.25 H new ATOM 0 HB2 CYS A 9 8.069 -6.289 -4.100 1.00 0.26 H new ATOM 0 HB3 CYS A 9 6.827 -7.341 -4.750 1.00 0.26 H new ATOM 128 N PHE A 10 4.456 -6.347 -1.732 1.00 0.33 N ATOM 129 CA PHE A 10 3.009 -6.416 -1.576 1.00 0.41 C ATOM 130 C PHE A 10 2.301 -5.881 -2.824 1.00 0.48 C ATOM 131 O PHE A 10 1.148 -6.214 -3.091 1.00 0.57 O ATOM 132 CB PHE A 10 2.598 -5.623 -0.330 1.00 0.41 C ATOM 133 CG PHE A 10 1.117 -5.512 -0.123 1.00 0.46 C ATOM 134 CD1 PHE A 10 0.471 -4.294 -0.260 1.00 0.50 C ATOM 135 CD2 PHE A 10 0.367 -6.632 0.198 1.00 0.50 C ATOM 136 CE1 PHE A 10 -0.891 -4.198 -0.078 1.00 0.56 C ATOM 137 CE2 PHE A 10 -0.994 -6.540 0.380 1.00 0.57 C ATOM 138 CZ PHE A 10 -1.616 -5.290 0.277 1.00 0.59 C ATOM 0 H PHE A 10 4.915 -5.688 -1.103 1.00 0.33 H new ATOM 0 HA PHE A 10 2.710 -7.457 -1.452 1.00 0.41 H new ATOM 0 HB2 PHE A 10 3.040 -6.095 0.547 1.00 0.41 H new ATOM 0 HB3 PHE A 10 3.019 -4.620 -0.398 1.00 0.41 H new ATOM 0 HD1 PHE A 10 1.041 -3.412 -0.512 1.00 0.50 H new ATOM 0 HD2 PHE A 10 0.856 -7.589 0.307 1.00 0.50 H new ATOM 0 HE1 PHE A 10 -1.385 -3.248 -0.219 1.00 0.56 H new ATOM 0 HE2 PHE A 10 -1.576 -7.423 0.600 1.00 0.57 H new ATOM 0 HZ PHE A 10 -2.672 -5.194 0.480 1.00 0.59 H new ATOM 148 N SER A 11 3.009 -5.068 -3.596 1.00 0.46 N ATOM 149 CA SER A 11 2.446 -4.468 -4.798 1.00 0.54 C ATOM 150 C SER A 11 2.396 -5.471 -5.950 1.00 0.57 C ATOM 151 O SER A 11 1.506 -5.404 -6.798 1.00 0.69 O ATOM 152 CB SER A 11 3.266 -3.241 -5.207 1.00 0.54 C ATOM 153 OG SER A 11 2.710 -2.591 -6.336 1.00 0.96 O ATOM 0 H SER A 11 3.978 -4.808 -3.410 1.00 0.46 H new ATOM 0 HA SER A 11 1.424 -4.161 -4.573 1.00 0.54 H new ATOM 0 HB2 SER A 11 3.315 -2.542 -4.372 1.00 0.54 H new ATOM 0 HB3 SER A 11 4.289 -3.545 -5.429 1.00 0.54 H new ATOM 0 HG SER A 11 3.258 -1.812 -6.568 1.00 0.96 H new ATOM 159 N CYS A 12 3.349 -6.396 -5.985 1.00 0.48 N ATOM 160 CA CYS A 12 3.446 -7.325 -7.107 1.00 0.53 C ATOM 161 C CYS A 12 3.186 -8.768 -6.682 1.00 0.55 C ATOM 162 O CYS A 12 2.716 -9.581 -7.473 1.00 0.62 O ATOM 163 CB CYS A 12 4.827 -7.225 -7.761 1.00 0.51 C ATOM 164 SG CYS A 12 5.262 -5.563 -8.321 1.00 0.49 S ATOM 0 H CYS A 12 4.056 -6.523 -5.261 1.00 0.48 H new ATOM 0 HA CYS A 12 2.676 -7.043 -7.825 1.00 0.53 H new ATOM 0 HB2 CYS A 12 5.579 -7.565 -7.049 1.00 0.51 H new ATOM 0 HB3 CYS A 12 4.864 -7.904 -8.613 1.00 0.51 H new ATOM 169 N GLY A 13 3.475 -9.077 -5.425 1.00 0.51 N ATOM 170 CA GLY A 13 3.387 -10.445 -4.954 1.00 0.55 C ATOM 171 C GLY A 13 4.648 -11.215 -5.281 1.00 0.54 C ATOM 172 O GLY A 13 4.678 -12.445 -5.217 1.00 0.61 O ATOM 0 H GLY A 13 3.770 -8.401 -4.720 1.00 0.51 H new ATOM 0 HA2 GLY A 13 3.222 -10.452 -3.877 1.00 0.55 H new ATOM 0 HA3 GLY A 13 2.528 -10.936 -5.412 1.00 0.55 H new ATOM 176 N ASP A 14 5.689 -10.471 -5.632 1.00 0.49 N ATOM 177 CA ASP A 14 6.968 -11.043 -6.027 1.00 0.49 C ATOM 178 C ASP A 14 8.095 -10.389 -5.244 1.00 0.38 C ATOM 179 O ASP A 14 7.947 -9.266 -4.762 1.00 0.32 O ATOM 180 CB ASP A 14 7.198 -10.845 -7.528 1.00 0.55 C ATOM 181 CG ASP A 14 6.304 -11.725 -8.378 1.00 0.72 C ATOM 182 OD1 ASP A 14 5.239 -11.245 -8.830 1.00 0.81 O ATOM 183 OD2 ASP A 14 6.660 -12.903 -8.595 1.00 0.85 O ATOM 0 H ASP A 14 5.669 -9.451 -5.651 1.00 0.49 H new ATOM 0 HA ASP A 14 6.953 -12.111 -5.810 1.00 0.49 H new ATOM 0 HB2 ASP A 14 7.021 -9.800 -7.784 1.00 0.55 H new ATOM 0 HB3 ASP A 14 8.241 -11.059 -7.763 1.00 0.55 H new ATOM 188 N ALA A 15 9.209 -11.086 -5.111 1.00 0.41 N ATOM 189 CA ALA A 15 10.350 -10.564 -4.376 1.00 0.36 C ATOM 190 C ALA A 15 11.461 -10.132 -5.322 1.00 0.40 C ATOM 191 O ALA A 15 11.532 -10.590 -6.464 1.00 0.47 O ATOM 192 CB ALA A 15 10.861 -11.593 -3.388 1.00 0.42 C ATOM 0 H ALA A 15 9.349 -12.017 -5.503 1.00 0.41 H new ATOM 0 HA ALA A 15 10.021 -9.685 -3.822 1.00 0.36 H new ATOM 0 HB1 ALA A 15 11.715 -11.185 -2.847 1.00 0.42 H new ATOM 0 HB2 ALA A 15 10.070 -11.843 -2.681 1.00 0.42 H new ATOM 0 HB3 ALA A 15 11.167 -12.492 -3.924 1.00 0.42 H new ATOM 198 N GLY A 16 12.315 -9.238 -4.843 1.00 0.40 N ATOM 199 CA GLY A 16 13.399 -8.719 -5.652 1.00 0.48 C ATOM 200 C GLY A 16 14.060 -7.530 -4.989 1.00 0.49 C ATOM 201 O GLY A 16 14.283 -7.544 -3.779 1.00 1.04 O ATOM 0 H GLY A 16 12.275 -8.859 -3.897 1.00 0.40 H new ATOM 0 HA2 GLY A 16 14.138 -9.502 -5.819 1.00 0.48 H new ATOM 0 HA3 GLY A 16 13.018 -8.427 -6.630 1.00 0.48 H new ATOM 205 N GLN A 17 14.370 -6.500 -5.769 1.00 0.52 N ATOM 206 CA GLN A 17 14.919 -5.264 -5.225 1.00 0.49 C ATOM 207 C GLN A 17 13.842 -4.521 -4.445 1.00 0.39 C ATOM 208 O GLN A 17 13.042 -3.780 -5.018 1.00 0.41 O ATOM 209 CB GLN A 17 15.463 -4.371 -6.342 1.00 0.61 C ATOM 210 CG GLN A 17 15.967 -3.025 -5.843 1.00 0.67 C ATOM 211 CD GLN A 17 16.410 -2.097 -6.958 1.00 0.93 C ATOM 212 OE1 GLN A 17 16.285 -0.878 -6.850 1.00 1.56 O ATOM 213 NE2 GLN A 17 16.939 -2.660 -8.031 1.00 1.52 N ATOM 0 H GLN A 17 14.250 -6.497 -6.782 1.00 0.52 H new ATOM 0 HA GLN A 17 15.742 -5.517 -4.557 1.00 0.49 H new ATOM 0 HB2 GLN A 17 16.276 -4.890 -6.850 1.00 0.61 H new ATOM 0 HB3 GLN A 17 14.679 -4.207 -7.081 1.00 0.61 H new ATOM 0 HG2 GLN A 17 15.178 -2.540 -5.269 1.00 0.67 H new ATOM 0 HG3 GLN A 17 16.803 -3.188 -5.162 1.00 0.67 H new ATOM 0 HE21 GLN A 17 17.026 -3.675 -8.084 1.00 1.52 H new ATOM 0 HE22 GLN A 17 17.260 -2.079 -8.806 1.00 1.52 H new ATOM 222 N LEU A 18 13.814 -4.736 -3.142 1.00 0.34 N ATOM 223 CA LEU A 18 12.773 -4.167 -2.311 1.00 0.27 C ATOM 224 C LEU A 18 13.281 -2.982 -1.504 1.00 0.31 C ATOM 225 O LEU A 18 14.368 -3.020 -0.921 1.00 0.42 O ATOM 226 CB LEU A 18 12.213 -5.233 -1.370 1.00 0.24 C ATOM 227 CG LEU A 18 11.687 -6.483 -2.068 1.00 0.21 C ATOM 228 CD1 LEU A 18 11.471 -7.605 -1.073 1.00 0.25 C ATOM 229 CD2 LEU A 18 10.398 -6.177 -2.809 1.00 0.17 C ATOM 0 H LEU A 18 14.499 -5.300 -2.639 1.00 0.34 H new ATOM 0 HA LEU A 18 11.983 -3.808 -2.970 1.00 0.27 H new ATOM 0 HB2 LEU A 18 12.994 -5.526 -0.668 1.00 0.24 H new ATOM 0 HB3 LEU A 18 11.406 -4.794 -0.784 1.00 0.24 H new ATOM 0 HG LEU A 18 12.435 -6.807 -2.792 1.00 0.21 H new ATOM 0 HD11 LEU A 18 11.096 -8.486 -1.594 1.00 0.25 H new ATOM 0 HD12 LEU A 18 12.416 -7.846 -0.586 1.00 0.25 H new ATOM 0 HD13 LEU A 18 10.746 -7.291 -0.322 1.00 0.25 H new ATOM 0 HD21 LEU A 18 10.038 -7.081 -3.301 1.00 0.17 H new ATOM 0 HD22 LEU A 18 9.647 -5.824 -2.102 1.00 0.17 H new ATOM 0 HD23 LEU A 18 10.583 -5.406 -3.557 1.00 0.17 H new ATOM 241 N VAL A 19 12.484 -1.933 -1.485 1.00 0.29 N ATOM 242 CA VAL A 19 12.741 -0.769 -0.659 1.00 0.32 C ATOM 243 C VAL A 19 11.675 -0.697 0.430 1.00 0.30 C ATOM 244 O VAL A 19 10.476 -0.786 0.145 1.00 0.27 O ATOM 245 CB VAL A 19 12.764 0.536 -1.497 1.00 0.36 C ATOM 246 CG1 VAL A 19 11.517 0.664 -2.363 1.00 0.34 C ATOM 247 CG2 VAL A 19 12.924 1.758 -0.602 1.00 0.42 C ATOM 0 H VAL A 19 11.635 -1.863 -2.045 1.00 0.29 H new ATOM 0 HA VAL A 19 13.727 -0.867 -0.205 1.00 0.32 H new ATOM 0 HB VAL A 19 13.627 0.483 -2.160 1.00 0.36 H new ATOM 0 HG11 VAL A 19 11.566 1.589 -2.937 1.00 0.34 H new ATOM 0 HG12 VAL A 19 11.460 -0.184 -3.046 1.00 0.34 H new ATOM 0 HG13 VAL A 19 10.632 0.678 -1.727 1.00 0.34 H new ATOM 0 HG21 VAL A 19 12.937 2.659 -1.215 1.00 0.42 H new ATOM 0 HG22 VAL A 19 12.090 1.808 0.098 1.00 0.42 H new ATOM 0 HG23 VAL A 19 13.859 1.683 -0.048 1.00 0.42 H new ATOM 257 N SER A 20 12.107 -0.575 1.672 1.00 0.34 N ATOM 258 CA SER A 20 11.190 -0.628 2.793 1.00 0.33 C ATOM 259 C SER A 20 10.756 0.768 3.206 1.00 0.33 C ATOM 260 O SER A 20 11.485 1.747 3.028 1.00 0.35 O ATOM 261 CB SER A 20 11.832 -1.368 3.973 1.00 0.39 C ATOM 262 OG SER A 20 10.912 -1.543 5.039 1.00 0.47 O ATOM 0 H SER A 20 13.085 -0.439 1.928 1.00 0.34 H new ATOM 0 HA SER A 20 10.301 -1.177 2.482 1.00 0.33 H new ATOM 0 HB2 SER A 20 12.194 -2.341 3.640 1.00 0.39 H new ATOM 0 HB3 SER A 20 12.698 -0.809 4.327 1.00 0.39 H new ATOM 0 HG SER A 20 11.173 -0.974 5.793 1.00 0.47 H new ATOM 268 N CYS A 21 9.552 0.843 3.745 1.00 0.33 N ATOM 269 CA CYS A 21 9.001 2.093 4.219 1.00 0.35 C ATOM 270 C CYS A 21 9.743 2.516 5.477 1.00 0.40 C ATOM 271 O CYS A 21 9.843 1.747 6.432 1.00 0.43 O ATOM 272 CB CYS A 21 7.514 1.920 4.514 1.00 0.37 C ATOM 273 SG CYS A 21 6.584 3.459 4.663 1.00 0.34 S ATOM 0 H CYS A 21 8.934 0.041 3.865 1.00 0.33 H new ATOM 0 HA CYS A 21 9.117 2.863 3.456 1.00 0.35 H new ATOM 0 HB2 CYS A 21 7.069 1.319 3.721 1.00 0.37 H new ATOM 0 HB3 CYS A 21 7.406 1.356 5.440 1.00 0.37 H new ATOM 278 N LYS A 22 10.253 3.735 5.489 1.00 0.52 N ATOM 279 CA LYS A 22 11.072 4.203 6.595 1.00 0.61 C ATOM 280 C LYS A 22 10.199 4.892 7.635 1.00 0.63 C ATOM 281 O LYS A 22 10.652 5.759 8.383 1.00 0.78 O ATOM 282 CB LYS A 22 12.156 5.143 6.069 1.00 0.74 C ATOM 283 CG LYS A 22 12.917 4.556 4.888 1.00 1.35 C ATOM 284 CD LYS A 22 14.035 5.467 4.410 1.00 1.65 C ATOM 285 CE LYS A 22 14.777 4.861 3.226 1.00 2.25 C ATOM 286 NZ LYS A 22 15.356 3.530 3.552 1.00 2.79 N ATOM 0 H LYS A 22 10.115 4.419 4.745 1.00 0.52 H new ATOM 0 HA LYS A 22 11.559 3.354 7.075 1.00 0.61 H new ATOM 0 HB2 LYS A 22 11.700 6.087 5.770 1.00 0.74 H new ATOM 0 HB3 LYS A 22 12.857 5.369 6.872 1.00 0.74 H new ATOM 0 HG2 LYS A 22 13.335 3.590 5.172 1.00 1.35 H new ATOM 0 HG3 LYS A 22 12.224 4.374 4.067 1.00 1.35 H new ATOM 0 HD2 LYS A 22 13.622 6.435 4.126 1.00 1.65 H new ATOM 0 HD3 LYS A 22 14.734 5.647 5.227 1.00 1.65 H new ATOM 0 HE2 LYS A 22 14.094 4.762 2.382 1.00 2.25 H new ATOM 0 HE3 LYS A 22 15.574 5.536 2.914 1.00 2.25 H new ATOM 0 HZ1 LYS A 22 16.054 3.268 2.827 1.00 2.79 H new ATOM 0 HZ2 LYS A 22 15.821 3.572 4.481 1.00 2.79 H new ATOM 0 HZ3 LYS A 22 14.598 2.818 3.576 1.00 2.79 H new ATOM 300 N LYS A 23 8.939 4.487 7.666 1.00 0.60 N ATOM 301 CA LYS A 23 7.980 5.004 8.622 1.00 0.66 C ATOM 302 C LYS A 23 7.626 3.904 9.620 1.00 0.65 C ATOM 303 O LYS A 23 7.075 2.870 9.233 1.00 0.61 O ATOM 304 CB LYS A 23 6.721 5.482 7.891 1.00 0.75 C ATOM 305 CG LYS A 23 5.774 6.301 8.758 1.00 1.23 C ATOM 306 CD LYS A 23 4.524 6.706 7.991 1.00 1.50 C ATOM 307 CE LYS A 23 3.646 7.647 8.802 1.00 1.95 C ATOM 308 NZ LYS A 23 4.300 8.964 9.022 1.00 2.27 N ATOM 0 H LYS A 23 8.555 3.790 7.028 1.00 0.60 H new ATOM 0 HA LYS A 23 8.413 5.850 9.156 1.00 0.66 H new ATOM 0 HB2 LYS A 23 7.019 6.081 7.030 1.00 0.75 H new ATOM 0 HB3 LYS A 23 6.186 4.614 7.506 1.00 0.75 H new ATOM 0 HG2 LYS A 23 5.491 5.722 9.637 1.00 1.23 H new ATOM 0 HG3 LYS A 23 6.287 7.193 9.116 1.00 1.23 H new ATOM 0 HD2 LYS A 23 4.811 7.190 7.057 1.00 1.50 H new ATOM 0 HD3 LYS A 23 3.955 5.815 7.726 1.00 1.50 H new ATOM 0 HE2 LYS A 23 2.698 7.794 8.285 1.00 1.95 H new ATOM 0 HE3 LYS A 23 3.417 7.190 9.765 1.00 1.95 H new ATOM 0 HZ1 LYS A 23 3.592 9.653 9.347 1.00 2.27 H new ATOM 0 HZ2 LYS A 23 5.044 8.866 9.742 1.00 2.27 H new ATOM 0 HZ3 LYS A 23 4.722 9.295 8.131 1.00 2.27 H new ATOM 322 N PRO A 24 7.960 4.101 10.908 1.00 0.77 N ATOM 323 CA PRO A 24 7.711 3.106 11.959 1.00 0.83 C ATOM 324 C PRO A 24 6.265 2.612 11.972 1.00 0.80 C ATOM 325 O PRO A 24 5.326 3.406 11.894 1.00 0.86 O ATOM 326 CB PRO A 24 8.020 3.864 13.252 1.00 1.01 C ATOM 327 CG PRO A 24 8.985 4.922 12.848 1.00 1.18 C ATOM 328 CD PRO A 24 8.609 5.314 11.443 1.00 0.93 C ATOM 0 HA PRO A 24 8.316 2.211 11.814 1.00 0.83 H new ATOM 0 HB2 PRO A 24 7.117 4.296 13.684 1.00 1.01 H new ATOM 0 HB3 PRO A 24 8.449 3.203 14.005 1.00 1.01 H new ATOM 0 HG2 PRO A 24 8.929 5.778 13.520 1.00 1.18 H new ATOM 0 HG3 PRO A 24 10.009 4.552 12.889 1.00 1.18 H new ATOM 0 HD2 PRO A 24 7.933 6.169 11.432 1.00 0.93 H new ATOM 0 HD3 PRO A 24 9.484 5.593 10.856 1.00 0.93 H new ATOM 336 N GLY A 25 6.093 1.301 12.062 1.00 0.76 N ATOM 337 CA GLY A 25 4.764 0.731 12.099 1.00 0.75 C ATOM 338 C GLY A 25 4.363 0.094 10.783 1.00 0.65 C ATOM 339 O GLY A 25 3.454 -0.733 10.744 1.00 0.83 O ATOM 0 H GLY A 25 6.852 0.622 12.110 1.00 0.76 H new ATOM 0 HA2 GLY A 25 4.716 -0.018 12.890 1.00 0.75 H new ATOM 0 HA3 GLY A 25 4.046 1.510 12.354 1.00 0.75 H new ATOM 343 N CYS A 26 5.033 0.480 9.704 1.00 0.48 N ATOM 344 CA CYS A 26 4.711 -0.034 8.379 1.00 0.39 C ATOM 345 C CYS A 26 5.444 -1.349 8.125 1.00 0.34 C ATOM 346 O CYS A 26 6.675 -1.378 8.043 1.00 0.40 O ATOM 347 CB CYS A 26 5.100 0.992 7.322 1.00 0.44 C ATOM 348 SG CYS A 26 4.196 0.857 5.765 1.00 0.35 S ATOM 0 H CYS A 26 5.804 1.148 9.721 1.00 0.48 H new ATOM 0 HA CYS A 26 3.638 -0.219 8.324 1.00 0.39 H new ATOM 0 HB2 CYS A 26 4.944 1.990 7.731 1.00 0.44 H new ATOM 0 HB3 CYS A 26 6.166 0.894 7.116 1.00 0.44 H new ATOM 353 N PRO A 27 4.699 -2.454 8.001 1.00 0.37 N ATOM 354 CA PRO A 27 5.275 -3.782 7.844 1.00 0.45 C ATOM 355 C PRO A 27 5.461 -4.210 6.383 1.00 0.45 C ATOM 356 O PRO A 27 5.821 -5.354 6.110 1.00 0.66 O ATOM 357 CB PRO A 27 4.218 -4.652 8.522 1.00 0.57 C ATOM 358 CG PRO A 27 2.922 -3.986 8.191 1.00 0.57 C ATOM 359 CD PRO A 27 3.225 -2.510 8.043 1.00 0.44 C ATOM 0 HA PRO A 27 6.280 -3.848 8.261 1.00 0.45 H new ATOM 0 HB2 PRO A 27 4.246 -5.675 8.148 1.00 0.57 H new ATOM 0 HB3 PRO A 27 4.376 -4.702 9.599 1.00 0.57 H new ATOM 0 HG2 PRO A 27 2.502 -4.390 7.270 1.00 0.57 H new ATOM 0 HG3 PRO A 27 2.187 -4.154 8.978 1.00 0.57 H new ATOM 0 HD2 PRO A 27 2.783 -2.100 7.135 1.00 0.44 H new ATOM 0 HD3 PRO A 27 2.827 -1.934 8.879 1.00 0.44 H new ATOM 367 N LYS A 28 5.240 -3.298 5.447 1.00 0.30 N ATOM 368 CA LYS A 28 5.254 -3.671 4.035 1.00 0.30 C ATOM 369 C LYS A 28 6.489 -3.155 3.301 1.00 0.27 C ATOM 370 O LYS A 28 7.098 -2.159 3.697 1.00 0.31 O ATOM 371 CB LYS A 28 3.981 -3.188 3.332 1.00 0.32 C ATOM 372 CG LYS A 28 3.035 -4.321 2.944 1.00 0.42 C ATOM 373 CD LYS A 28 2.407 -4.985 4.163 1.00 0.52 C ATOM 374 CE LYS A 28 1.488 -6.129 3.764 1.00 0.70 C ATOM 375 NZ LYS A 28 2.239 -7.377 3.448 1.00 1.00 N ATOM 0 H LYS A 28 5.052 -2.313 5.631 1.00 0.30 H new ATOM 0 HA LYS A 28 5.292 -4.760 4.002 1.00 0.30 H new ATOM 0 HB2 LYS A 28 3.455 -2.493 3.987 1.00 0.32 H new ATOM 0 HB3 LYS A 28 4.258 -2.633 2.436 1.00 0.32 H new ATOM 0 HG2 LYS A 28 2.248 -3.931 2.298 1.00 0.42 H new ATOM 0 HG3 LYS A 28 3.581 -5.067 2.366 1.00 0.42 H new ATOM 0 HD2 LYS A 28 3.192 -5.360 4.819 1.00 0.52 H new ATOM 0 HD3 LYS A 28 1.843 -4.245 4.731 1.00 0.52 H new ATOM 0 HE2 LYS A 28 0.785 -6.326 4.574 1.00 0.70 H new ATOM 0 HE3 LYS A 28 0.899 -5.833 2.896 1.00 0.70 H new ATOM 0 HZ1 LYS A 28 1.606 -8.053 2.976 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 3.037 -7.152 2.819 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 2.600 -7.797 4.328 1.00 1.00 H new ATOM 389 N VAL A 29 6.837 -3.853 2.222 1.00 0.23 N ATOM 390 CA VAL A 29 7.973 -3.500 1.385 1.00 0.20 C ATOM 391 C VAL A 29 7.546 -3.569 -0.087 1.00 0.18 C ATOM 392 O VAL A 29 6.566 -4.248 -0.418 1.00 0.21 O ATOM 393 CB VAL A 29 9.157 -4.458 1.643 1.00 0.22 C ATOM 394 CG1 VAL A 29 9.001 -5.749 0.872 1.00 0.31 C ATOM 395 CG2 VAL A 29 10.483 -3.802 1.323 1.00 0.44 C ATOM 0 H VAL A 29 6.334 -4.682 1.906 1.00 0.23 H new ATOM 0 HA VAL A 29 8.299 -2.488 1.627 1.00 0.20 H new ATOM 0 HB VAL A 29 9.149 -4.697 2.706 1.00 0.22 H new ATOM 0 HG11 VAL A 29 9.851 -6.400 1.076 1.00 0.31 H new ATOM 0 HG12 VAL A 29 8.081 -6.247 1.178 1.00 0.31 H new ATOM 0 HG13 VAL A 29 8.958 -5.532 -0.195 1.00 0.31 H new ATOM 0 HG21 VAL A 29 11.293 -4.505 1.516 1.00 0.44 H new ATOM 0 HG22 VAL A 29 10.500 -3.509 0.273 1.00 0.44 H new ATOM 0 HG23 VAL A 29 10.612 -2.919 1.949 1.00 0.44 H new ATOM 405 N TYR A 30 8.260 -2.871 -0.962 1.00 0.19 N ATOM 406 CA TYR A 30 7.896 -2.810 -2.378 1.00 0.20 C ATOM 407 C TYR A 30 9.143 -2.692 -3.240 1.00 0.20 C ATOM 408 O TYR A 30 10.227 -2.444 -2.732 1.00 0.21 O ATOM 409 CB TYR A 30 7.004 -1.598 -2.665 1.00 0.29 C ATOM 410 CG TYR A 30 5.737 -1.515 -1.844 1.00 0.37 C ATOM 411 CD1 TYR A 30 4.662 -2.357 -2.104 1.00 0.44 C ATOM 412 CD2 TYR A 30 5.621 -0.609 -0.800 1.00 0.47 C ATOM 413 CE1 TYR A 30 3.510 -2.297 -1.345 1.00 0.55 C ATOM 414 CE2 TYR A 30 4.472 -0.541 -0.039 1.00 0.57 C ATOM 415 CZ TYR A 30 3.396 -1.340 -0.355 1.00 0.60 C ATOM 416 OH TYR A 30 2.276 -1.325 0.444 1.00 0.72 O ATOM 0 H TYR A 30 9.095 -2.338 -0.719 1.00 0.19 H new ATOM 0 HA TYR A 30 7.356 -3.727 -2.615 1.00 0.20 H new ATOM 0 HB2 TYR A 30 7.586 -0.692 -2.496 1.00 0.29 H new ATOM 0 HB3 TYR A 30 6.732 -1.610 -3.721 1.00 0.29 H new ATOM 0 HD1 TYR A 30 4.729 -3.070 -2.913 1.00 0.44 H new ATOM 0 HD2 TYR A 30 6.444 0.054 -0.579 1.00 0.47 H new ATOM 0 HE1 TYR A 30 2.704 -2.993 -1.524 1.00 0.55 H new ATOM 0 HE2 TYR A 30 4.417 0.136 0.801 1.00 0.57 H new ATOM 0 HH TYR A 30 2.346 -0.593 1.092 1.00 0.72 H new ATOM 426 N HIS A 31 8.983 -2.876 -4.543 1.00 0.23 N ATOM 427 CA HIS A 31 10.068 -2.620 -5.485 1.00 0.26 C ATOM 428 C HIS A 31 10.092 -1.137 -5.805 1.00 0.32 C ATOM 429 O HIS A 31 9.052 -0.483 -5.822 1.00 0.35 O ATOM 430 CB HIS A 31 9.886 -3.387 -6.805 1.00 0.28 C ATOM 431 CG HIS A 31 9.734 -4.864 -6.667 1.00 0.26 C ATOM 432 ND1 HIS A 31 8.604 -5.503 -7.107 1.00 0.30 N ATOM 433 CD2 HIS A 31 10.595 -5.776 -6.167 1.00 0.26 C ATOM 434 CE1 HIS A 31 8.794 -6.789 -6.864 1.00 0.31 C ATOM 435 NE2 HIS A 31 9.995 -7.006 -6.296 1.00 0.28 N ATOM 0 H HIS A 31 8.117 -3.200 -4.973 1.00 0.23 H new ATOM 0 HA HIS A 31 10.996 -2.952 -5.020 1.00 0.26 H new ATOM 0 HB2 HIS A 31 9.007 -2.994 -7.317 1.00 0.28 H new ATOM 0 HB3 HIS A 31 10.745 -3.185 -7.445 1.00 0.28 H new ATOM 0 HD2 HIS A 31 11.569 -5.577 -5.746 1.00 0.26 H new ATOM 0 HE1 HIS A 31 8.078 -7.565 -7.092 1.00 0.31 H new ATOM 0 HE2 HIS A 31 10.384 -7.907 -6.016 1.00 0.28 H new ATOM 443 N ALA A 32 11.271 -0.615 -6.069 1.00 0.38 N ATOM 444 CA ALA A 32 11.407 0.771 -6.467 1.00 0.45 C ATOM 445 C ALA A 32 10.816 0.974 -7.858 1.00 0.48 C ATOM 446 O ALA A 32 10.300 2.045 -8.181 1.00 0.55 O ATOM 447 CB ALA A 32 12.867 1.188 -6.424 1.00 0.53 C ATOM 0 H ALA A 32 12.150 -1.130 -6.015 1.00 0.38 H new ATOM 0 HA ALA A 32 10.857 1.401 -5.768 1.00 0.45 H new ATOM 0 HB1 ALA A 32 12.956 2.232 -6.725 1.00 0.53 H new ATOM 0 HB2 ALA A 32 13.250 1.069 -5.410 1.00 0.53 H new ATOM 0 HB3 ALA A 32 13.444 0.563 -7.106 1.00 0.53 H new ATOM 453 N ASP A 33 10.890 -0.079 -8.666 1.00 0.48 N ATOM 454 CA ASP A 33 10.386 -0.051 -10.035 1.00 0.55 C ATOM 455 C ASP A 33 8.871 0.144 -10.081 1.00 0.54 C ATOM 456 O ASP A 33 8.376 0.990 -10.825 1.00 0.62 O ATOM 457 CB ASP A 33 10.755 -1.340 -10.779 1.00 0.60 C ATOM 458 CG ASP A 33 12.224 -1.415 -11.149 1.00 1.35 C ATOM 459 OD1 ASP A 33 12.967 -2.169 -10.490 1.00 1.90 O ATOM 460 OD2 ASP A 33 12.647 -0.704 -12.089 1.00 2.01 O ATOM 0 H ASP A 33 11.299 -0.972 -8.392 1.00 0.48 H new ATOM 0 HA ASP A 33 10.857 0.800 -10.527 1.00 0.55 H new ATOM 0 HB2 ASP A 33 10.499 -2.197 -10.156 1.00 0.60 H new ATOM 0 HB3 ASP A 33 10.154 -1.414 -11.685 1.00 0.60 H new ATOM 465 N CYS A 34 8.137 -0.622 -9.276 1.00 0.48 N ATOM 466 CA CYS A 34 6.677 -0.591 -9.319 1.00 0.52 C ATOM 467 C CYS A 34 6.133 0.660 -8.634 1.00 0.56 C ATOM 468 O CYS A 34 5.003 1.078 -8.891 1.00 0.67 O ATOM 469 CB CYS A 34 6.091 -1.861 -8.679 1.00 0.50 C ATOM 470 SG CYS A 34 6.921 -2.365 -7.154 1.00 0.44 S ATOM 0 H CYS A 34 8.527 -1.268 -8.590 1.00 0.48 H new ATOM 0 HA CYS A 34 6.371 -0.559 -10.365 1.00 0.52 H new ATOM 0 HB2 CYS A 34 5.035 -1.695 -8.468 1.00 0.50 H new ATOM 0 HB3 CYS A 34 6.148 -2.678 -9.399 1.00 0.50 H new ATOM 475 N LEU A 35 6.943 1.262 -7.773 1.00 0.52 N ATOM 476 CA LEU A 35 6.547 2.480 -7.076 1.00 0.58 C ATOM 477 C LEU A 35 6.858 3.727 -7.896 1.00 0.67 C ATOM 478 O LEU A 35 6.554 4.846 -7.475 1.00 0.74 O ATOM 479 CB LEU A 35 7.261 2.585 -5.734 1.00 0.55 C ATOM 480 CG LEU A 35 6.864 1.552 -4.686 1.00 0.49 C ATOM 481 CD1 LEU A 35 7.774 1.682 -3.483 1.00 0.48 C ATOM 482 CD2 LEU A 35 5.411 1.728 -4.270 1.00 0.54 C ATOM 0 H LEU A 35 7.878 0.927 -7.540 1.00 0.52 H new ATOM 0 HA LEU A 35 5.470 2.421 -6.922 1.00 0.58 H new ATOM 0 HB2 LEU A 35 8.334 2.504 -5.908 1.00 0.55 H new ATOM 0 HB3 LEU A 35 7.079 3.578 -5.324 1.00 0.55 H new ATOM 0 HG LEU A 35 6.970 0.556 -5.117 1.00 0.49 H new ATOM 0 HD11 LEU A 35 7.492 0.944 -2.732 1.00 0.48 H new ATOM 0 HD12 LEU A 35 8.807 1.513 -3.788 1.00 0.48 H new ATOM 0 HD13 LEU A 35 7.679 2.683 -3.062 1.00 0.48 H new ATOM 0 HD21 LEU A 35 5.153 0.979 -3.522 1.00 0.54 H new ATOM 0 HD22 LEU A 35 5.271 2.724 -3.849 1.00 0.54 H new ATOM 0 HD23 LEU A 35 4.766 1.608 -5.141 1.00 0.54 H new ATOM 494 N ASN A 36 7.477 3.521 -9.058 1.00 0.68 N ATOM 495 CA ASN A 36 7.877 4.615 -9.940 1.00 0.77 C ATOM 496 C ASN A 36 8.921 5.497 -9.249 1.00 0.78 C ATOM 497 O ASN A 36 8.919 6.719 -9.389 1.00 0.87 O ATOM 498 CB ASN A 36 6.657 5.451 -10.362 1.00 0.86 C ATOM 499 CG ASN A 36 6.965 6.464 -11.454 1.00 1.46 C ATOM 500 OD1 ASN A 36 6.423 7.569 -11.460 1.00 2.09 O ATOM 501 ND2 ASN A 36 7.815 6.093 -12.399 1.00 2.13 N ATOM 0 H ASN A 36 7.714 2.595 -9.413 1.00 0.68 H new ATOM 0 HA ASN A 36 8.321 4.188 -10.839 1.00 0.77 H new ATOM 0 HB2 ASN A 36 5.870 4.781 -10.710 1.00 0.86 H new ATOM 0 HB3 ASN A 36 6.267 5.976 -9.490 1.00 0.86 H new ATOM 0 HD21 ASN A 36 8.039 6.731 -13.163 1.00 2.13 H new ATOM 0 HD22 ASN A 36 8.246 5.169 -12.363 1.00 2.13 H new ATOM 508 N LEU A 37 9.811 4.871 -8.489 1.00 0.71 N ATOM 509 CA LEU A 37 10.851 5.605 -7.782 1.00 0.75 C ATOM 510 C LEU A 37 12.032 5.892 -8.700 1.00 0.83 C ATOM 511 O LEU A 37 13.097 5.285 -8.574 1.00 0.88 O ATOM 512 CB LEU A 37 11.327 4.840 -6.542 1.00 0.69 C ATOM 513 CG LEU A 37 10.341 4.791 -5.370 1.00 0.69 C ATOM 514 CD1 LEU A 37 10.949 4.041 -4.196 1.00 0.69 C ATOM 515 CD2 LEU A 37 9.937 6.194 -4.942 1.00 0.78 C ATOM 0 H LEU A 37 9.833 3.861 -8.347 1.00 0.71 H new ATOM 0 HA LEU A 37 10.419 6.552 -7.457 1.00 0.75 H new ATOM 0 HB2 LEU A 37 11.562 3.818 -6.837 1.00 0.69 H new ATOM 0 HB3 LEU A 37 12.255 5.293 -6.193 1.00 0.69 H new ATOM 0 HG LEU A 37 9.448 4.262 -5.702 1.00 0.69 H new ATOM 0 HD11 LEU A 37 10.236 4.015 -3.372 1.00 0.69 H new ATOM 0 HD12 LEU A 37 11.189 3.022 -4.500 1.00 0.69 H new ATOM 0 HD13 LEU A 37 11.859 4.547 -3.873 1.00 0.69 H new ATOM 0 HD21 LEU A 37 9.237 6.133 -4.109 1.00 0.78 H new ATOM 0 HD22 LEU A 37 10.822 6.749 -4.632 1.00 0.78 H new ATOM 0 HD23 LEU A 37 9.462 6.707 -5.778 1.00 0.78 H new ATOM 527 N THR A 38 11.827 6.804 -9.640 1.00 0.91 N ATOM 528 CA THR A 38 12.895 7.259 -10.511 1.00 1.03 C ATOM 529 C THR A 38 13.874 8.119 -9.716 1.00 1.04 C ATOM 530 O THR A 38 15.066 8.178 -10.019 1.00 1.14 O ATOM 531 CB THR A 38 12.324 8.060 -11.694 1.00 1.16 C ATOM 532 OG1 THR A 38 11.170 7.381 -12.207 1.00 1.43 O ATOM 533 CG2 THR A 38 13.356 8.216 -12.800 1.00 1.59 C ATOM 0 H THR A 38 10.924 7.244 -9.817 1.00 0.91 H new ATOM 0 HA THR A 38 13.420 6.390 -10.908 1.00 1.03 H new ATOM 0 HB THR A 38 12.051 9.055 -11.341 1.00 1.16 H new ATOM 0 HG1 THR A 38 10.800 7.887 -12.960 1.00 1.43 H new ATOM 0 HG21 THR A 38 12.924 8.786 -13.623 1.00 1.59 H new ATOM 0 HG22 THR A 38 14.228 8.742 -12.412 1.00 1.59 H new ATOM 0 HG23 THR A 38 13.656 7.232 -13.159 1.00 1.59 H new ATOM 541 N LYS A 39 13.353 8.774 -8.689 1.00 0.99 N ATOM 542 CA LYS A 39 14.173 9.521 -7.753 1.00 1.02 C ATOM 543 C LYS A 39 14.443 8.664 -6.525 1.00 0.94 C ATOM 544 O LYS A 39 13.521 8.075 -5.958 1.00 0.96 O ATOM 545 CB LYS A 39 13.481 10.824 -7.336 1.00 1.12 C ATOM 546 CG LYS A 39 13.256 11.804 -8.480 1.00 1.57 C ATOM 547 CD LYS A 39 14.571 12.277 -9.077 1.00 1.98 C ATOM 548 CE LYS A 39 14.360 13.361 -10.121 1.00 2.58 C ATOM 549 NZ LYS A 39 13.698 14.562 -9.550 1.00 3.17 N ATOM 0 H LYS A 39 12.354 8.801 -8.483 1.00 0.99 H new ATOM 0 HA LYS A 39 15.114 9.777 -8.240 1.00 1.02 H new ATOM 0 HB2 LYS A 39 12.519 10.583 -6.884 1.00 1.12 H new ATOM 0 HB3 LYS A 39 14.081 11.311 -6.567 1.00 1.12 H new ATOM 0 HG2 LYS A 39 12.654 11.328 -9.254 1.00 1.57 H new ATOM 0 HG3 LYS A 39 12.690 12.663 -8.119 1.00 1.57 H new ATOM 0 HD2 LYS A 39 15.214 12.657 -8.284 1.00 1.98 H new ATOM 0 HD3 LYS A 39 15.089 11.432 -9.530 1.00 1.98 H new ATOM 0 HE2 LYS A 39 15.322 13.646 -10.548 1.00 2.58 H new ATOM 0 HE3 LYS A 39 13.754 12.966 -10.936 1.00 2.58 H new ATOM 0 HZ1 LYS A 39 13.828 15.369 -10.193 1.00 3.17 H new ATOM 0 HZ2 LYS A 39 12.682 14.375 -9.431 1.00 3.17 H new ATOM 0 HZ3 LYS A 39 14.120 14.784 -8.626 1.00 3.17 H new ATOM 563 N ARG A 40 15.702 8.584 -6.126 1.00 0.97 N ATOM 564 CA ARG A 40 16.092 7.765 -4.988 1.00 0.95 C ATOM 565 C ARG A 40 15.744 8.468 -3.678 1.00 0.91 C ATOM 566 O ARG A 40 16.283 9.533 -3.378 1.00 1.01 O ATOM 567 CB ARG A 40 17.592 7.462 -5.046 1.00 1.10 C ATOM 568 CG ARG A 40 18.105 6.667 -3.856 1.00 1.80 C ATOM 569 CD ARG A 40 19.571 6.297 -4.021 1.00 1.93 C ATOM 570 NE ARG A 40 19.785 5.364 -5.127 1.00 2.49 N ATOM 571 CZ ARG A 40 20.673 4.369 -5.101 1.00 2.88 C ATOM 572 NH1 ARG A 40 21.456 4.203 -4.041 1.00 2.66 N ATOM 573 NH2 ARG A 40 20.783 3.548 -6.137 1.00 3.84 N ATOM 0 H ARG A 40 16.474 9.077 -6.574 1.00 0.97 H new ATOM 0 HA ARG A 40 15.541 6.825 -5.031 1.00 0.95 H new ATOM 0 HB2 ARG A 40 17.806 6.908 -5.960 1.00 1.10 H new ATOM 0 HB3 ARG A 40 18.141 8.402 -5.107 1.00 1.10 H new ATOM 0 HG2 ARG A 40 17.977 7.251 -2.945 1.00 1.80 H new ATOM 0 HG3 ARG A 40 17.511 5.760 -3.740 1.00 1.80 H new ATOM 0 HD2 ARG A 40 20.155 7.201 -4.193 1.00 1.93 H new ATOM 0 HD3 ARG A 40 19.938 5.852 -3.096 1.00 1.93 H new ATOM 0 HE ARG A 40 19.221 5.481 -5.969 1.00 2.49 H new ATOM 0 HH11 ARG A 40 21.379 4.837 -3.246 1.00 2.66 H new ATOM 0 HH12 ARG A 40 22.135 3.442 -4.022 1.00 2.66 H new ATOM 0 HH21 ARG A 40 20.188 3.677 -6.955 1.00 3.84 H new ATOM 0 HH22 ARG A 40 21.463 2.788 -6.115 1.00 3.84 H new ATOM 587 N PRO A 41 14.824 7.894 -2.890 1.00 0.85 N ATOM 588 CA PRO A 41 14.407 8.479 -1.616 1.00 0.87 C ATOM 589 C PRO A 41 15.451 8.290 -0.516 1.00 0.96 C ATOM 590 O PRO A 41 16.047 7.217 -0.389 1.00 1.05 O ATOM 591 CB PRO A 41 13.130 7.712 -1.280 1.00 0.88 C ATOM 592 CG PRO A 41 13.304 6.384 -1.928 1.00 0.96 C ATOM 593 CD PRO A 41 14.104 6.637 -3.183 1.00 0.86 C ATOM 0 HA PRO A 41 14.268 9.558 -1.688 1.00 0.87 H new ATOM 0 HB2 PRO A 41 13.000 7.613 -0.202 1.00 0.88 H new ATOM 0 HB3 PRO A 41 12.248 8.226 -1.661 1.00 0.88 H new ATOM 0 HG2 PRO A 41 13.824 5.692 -1.266 1.00 0.96 H new ATOM 0 HG3 PRO A 41 12.339 5.935 -2.164 1.00 0.96 H new ATOM 0 HD2 PRO A 41 14.794 5.819 -3.390 1.00 0.86 H new ATOM 0 HD3 PRO A 41 13.459 6.739 -4.056 1.00 0.86 H new ATOM 601 N ALA A 42 15.667 9.332 0.273 1.00 1.05 N ATOM 602 CA ALA A 42 16.639 9.289 1.355 1.00 1.18 C ATOM 603 C ALA A 42 16.068 9.930 2.615 1.00 1.15 C ATOM 604 O ALA A 42 15.174 10.779 2.538 1.00 1.21 O ATOM 605 CB ALA A 42 17.921 9.985 0.933 1.00 1.41 C ATOM 0 H ALA A 42 15.179 10.223 0.183 1.00 1.05 H new ATOM 0 HA ALA A 42 16.867 8.247 1.579 1.00 1.18 H new ATOM 0 HB1 ALA A 42 18.642 9.947 1.750 1.00 1.41 H new ATOM 0 HB2 ALA A 42 18.337 9.483 0.059 1.00 1.41 H new ATOM 0 HB3 ALA A 42 17.706 11.025 0.687 1.00 1.41 H new ATOM 611 N GLY A 43 16.582 9.521 3.770 1.00 1.17 N ATOM 612 CA GLY A 43 16.091 10.047 5.030 1.00 1.18 C ATOM 613 C GLY A 43 14.914 9.251 5.545 1.00 1.04 C ATOM 614 O GLY A 43 15.043 8.064 5.851 1.00 1.12 O ATOM 0 H GLY A 43 17.331 8.834 3.856 1.00 1.17 H new ATOM 0 HA2 GLY A 43 16.893 10.031 5.768 1.00 1.18 H new ATOM 0 HA3 GLY A 43 15.798 11.089 4.900 1.00 1.18 H new ATOM 618 N LYS A 44 13.763 9.893 5.629 1.00 1.00 N ATOM 619 CA LYS A 44 12.545 9.216 6.035 1.00 0.92 C ATOM 620 C LYS A 44 11.562 9.190 4.877 1.00 0.80 C ATOM 621 O LYS A 44 10.983 10.215 4.516 1.00 0.84 O ATOM 622 CB LYS A 44 11.908 9.909 7.241 1.00 1.04 C ATOM 623 CG LYS A 44 12.775 9.894 8.488 1.00 1.53 C ATOM 624 CD LYS A 44 12.100 10.630 9.634 1.00 1.94 C ATOM 625 CE LYS A 44 12.964 10.651 10.887 1.00 2.69 C ATOM 626 NZ LYS A 44 13.229 9.286 11.408 1.00 3.46 N ATOM 0 H LYS A 44 13.646 10.885 5.421 1.00 1.00 H new ATOM 0 HA LYS A 44 12.799 8.195 6.322 1.00 0.92 H new ATOM 0 HB2 LYS A 44 11.685 10.943 6.978 1.00 1.04 H new ATOM 0 HB3 LYS A 44 10.957 9.425 7.465 1.00 1.04 H new ATOM 0 HG2 LYS A 44 12.976 8.864 8.782 1.00 1.53 H new ATOM 0 HG3 LYS A 44 13.737 10.358 8.271 1.00 1.53 H new ATOM 0 HD2 LYS A 44 11.880 11.653 9.328 1.00 1.94 H new ATOM 0 HD3 LYS A 44 11.146 10.153 9.859 1.00 1.94 H new ATOM 0 HE2 LYS A 44 13.911 11.144 10.665 1.00 2.69 H new ATOM 0 HE3 LYS A 44 12.470 11.243 11.657 1.00 2.69 H new ATOM 0 HZ1 LYS A 44 13.672 9.353 12.346 1.00 3.46 H new ATOM 0 HZ2 LYS A 44 12.333 8.764 11.485 1.00 3.46 H new ATOM 0 HZ3 LYS A 44 13.868 8.784 10.758 1.00 3.46 H new ATOM 640 N TRP A 45 11.379 8.020 4.297 1.00 0.72 N ATOM 641 CA TRP A 45 10.487 7.860 3.166 1.00 0.62 C ATOM 642 C TRP A 45 9.211 7.141 3.583 1.00 0.53 C ATOM 643 O TRP A 45 9.258 6.104 4.250 1.00 0.53 O ATOM 644 CB TRP A 45 11.189 7.095 2.042 1.00 0.62 C ATOM 645 CG TRP A 45 10.293 6.801 0.879 1.00 0.55 C ATOM 646 CD1 TRP A 45 9.863 7.684 -0.069 1.00 0.57 C ATOM 647 CD2 TRP A 45 9.714 5.537 0.541 1.00 0.48 C ATOM 648 NE1 TRP A 45 9.049 7.049 -0.970 1.00 0.51 N ATOM 649 CE2 TRP A 45 8.941 5.728 -0.619 1.00 0.46 C ATOM 650 CE3 TRP A 45 9.773 4.262 1.111 1.00 0.47 C ATOM 651 CZ2 TRP A 45 8.234 4.692 -1.220 1.00 0.43 C ATOM 652 CZ3 TRP A 45 9.071 3.233 0.511 1.00 0.44 C ATOM 653 CH2 TRP A 45 8.310 3.454 -0.642 1.00 0.42 C ATOM 0 H TRP A 45 11.840 7.160 4.594 1.00 0.72 H new ATOM 0 HA TRP A 45 10.216 8.850 2.799 1.00 0.62 H new ATOM 0 HB2 TRP A 45 12.044 7.675 1.696 1.00 0.62 H new ATOM 0 HB3 TRP A 45 11.579 6.157 2.438 1.00 0.62 H new ATOM 0 HD1 TRP A 45 10.126 8.731 -0.104 1.00 0.57 H new ATOM 0 HE1 TRP A 45 8.597 7.488 -1.772 1.00 0.51 H new ATOM 0 HE3 TRP A 45 10.356 4.084 2.003 1.00 0.47 H new ATOM 0 HZ2 TRP A 45 7.646 4.859 -2.111 1.00 0.43 H new ATOM 0 HZ3 TRP A 45 9.111 2.242 0.939 1.00 0.44 H new ATOM 0 HH2 TRP A 45 7.771 2.630 -1.085 1.00 0.42 H new ATOM 664 N GLU A 46 8.080 7.700 3.185 1.00 0.51 N ATOM 665 CA GLU A 46 6.784 7.145 3.528 1.00 0.48 C ATOM 666 C GLU A 46 6.098 6.600 2.275 1.00 0.39 C ATOM 667 O GLU A 46 5.915 7.326 1.297 1.00 0.42 O ATOM 668 CB GLU A 46 5.927 8.230 4.178 1.00 0.60 C ATOM 669 CG GLU A 46 6.577 8.852 5.405 1.00 1.17 C ATOM 670 CD GLU A 46 5.883 10.117 5.857 1.00 1.33 C ATOM 671 OE1 GLU A 46 6.300 11.213 5.425 1.00 1.73 O ATOM 672 OE2 GLU A 46 4.918 10.022 6.645 1.00 1.82 O ATOM 0 H GLU A 46 8.036 8.547 2.618 1.00 0.51 H new ATOM 0 HA GLU A 46 6.914 6.323 4.232 1.00 0.48 H new ATOM 0 HB2 GLU A 46 5.725 9.012 3.446 1.00 0.60 H new ATOM 0 HB3 GLU A 46 4.965 7.803 4.461 1.00 0.60 H new ATOM 0 HG2 GLU A 46 6.571 8.128 6.220 1.00 1.17 H new ATOM 0 HG3 GLU A 46 7.621 9.075 5.184 1.00 1.17 H new ATOM 679 N CYS A 47 5.736 5.320 2.306 1.00 0.32 N ATOM 680 CA CYS A 47 5.127 4.662 1.150 1.00 0.28 C ATOM 681 C CYS A 47 3.784 5.304 0.793 1.00 0.26 C ATOM 682 O CYS A 47 3.080 5.822 1.664 1.00 0.27 O ATOM 683 CB CYS A 47 4.923 3.163 1.422 1.00 0.28 C ATOM 684 SG CYS A 47 3.582 2.781 2.576 1.00 0.26 S ATOM 0 H CYS A 47 5.853 4.716 3.119 1.00 0.32 H new ATOM 0 HA CYS A 47 5.808 4.784 0.308 1.00 0.28 H new ATOM 0 HB2 CYS A 47 4.725 2.659 0.476 1.00 0.28 H new ATOM 0 HB3 CYS A 47 5.852 2.749 1.815 1.00 0.28 H new ATOM 689 N PRO A 48 3.418 5.273 -0.503 1.00 0.27 N ATOM 690 CA PRO A 48 2.146 5.827 -0.994 1.00 0.29 C ATOM 691 C PRO A 48 0.929 5.045 -0.500 1.00 0.27 C ATOM 692 O PRO A 48 -0.210 5.410 -0.787 1.00 0.30 O ATOM 693 CB PRO A 48 2.267 5.714 -2.518 1.00 0.35 C ATOM 694 CG PRO A 48 3.255 4.624 -2.741 1.00 0.34 C ATOM 695 CD PRO A 48 4.232 4.719 -1.603 1.00 0.29 C ATOM 0 HA PRO A 48 1.990 6.845 -0.637 1.00 0.29 H new ATOM 0 HB2 PRO A 48 1.306 5.476 -2.975 1.00 0.35 H new ATOM 0 HB3 PRO A 48 2.606 6.652 -2.959 1.00 0.35 H new ATOM 0 HG2 PRO A 48 2.766 3.650 -2.756 1.00 0.34 H new ATOM 0 HG3 PRO A 48 3.759 4.743 -3.700 1.00 0.34 H new ATOM 0 HD2 PRO A 48 4.646 3.744 -1.346 1.00 0.29 H new ATOM 0 HD3 PRO A 48 5.073 5.368 -1.848 1.00 0.29 H new ATOM 703 N TRP A 49 1.181 3.974 0.248 1.00 0.24 N ATOM 704 CA TRP A 49 0.114 3.175 0.845 1.00 0.23 C ATOM 705 C TRP A 49 -0.458 3.904 2.059 1.00 0.23 C ATOM 706 O TRP A 49 -1.401 3.443 2.699 1.00 0.27 O ATOM 707 CB TRP A 49 0.657 1.794 1.245 1.00 0.22 C ATOM 708 CG TRP A 49 -0.402 0.765 1.533 1.00 0.22 C ATOM 709 CD1 TRP A 49 -1.502 0.485 0.776 1.00 0.25 C ATOM 710 CD2 TRP A 49 -0.444 -0.136 2.649 1.00 0.24 C ATOM 711 NE1 TRP A 49 -2.223 -0.537 1.346 1.00 0.27 N ATOM 712 CE2 TRP A 49 -1.597 -0.931 2.499 1.00 0.26 C ATOM 713 CE3 TRP A 49 0.378 -0.349 3.761 1.00 0.27 C ATOM 714 CZ2 TRP A 49 -1.947 -1.920 3.415 1.00 0.30 C ATOM 715 CZ3 TRP A 49 0.029 -1.331 4.669 1.00 0.31 C ATOM 716 CH2 TRP A 49 -1.125 -2.106 4.491 1.00 0.32 C ATOM 0 H TRP A 49 2.121 3.638 0.456 1.00 0.24 H new ATOM 0 HA TRP A 49 -0.685 3.033 0.117 1.00 0.23 H new ATOM 0 HB2 TRP A 49 1.297 1.424 0.444 1.00 0.22 H new ATOM 0 HB3 TRP A 49 1.285 1.907 2.128 1.00 0.22 H new ATOM 0 HD1 TRP A 49 -1.768 0.993 -0.139 1.00 0.25 H new ATOM 0 HE1 TRP A 49 -3.084 -0.937 0.972 1.00 0.27 H new ATOM 0 HE3 TRP A 49 1.269 0.243 3.907 1.00 0.27 H new ATOM 0 HZ2 TRP A 49 -2.836 -2.518 3.280 1.00 0.30 H new ATOM 0 HZ3 TRP A 49 0.657 -1.504 5.531 1.00 0.31 H new ATOM 0 HH2 TRP A 49 -1.370 -2.866 5.219 1.00 0.32 H new ATOM 727 N HIS A 50 0.141 5.045 2.387 1.00 0.23 N ATOM 728 CA HIS A 50 -0.383 5.905 3.437 1.00 0.24 C ATOM 729 C HIS A 50 -1.119 7.090 2.830 1.00 0.25 C ATOM 730 O HIS A 50 -1.655 7.936 3.548 1.00 0.29 O ATOM 731 CB HIS A 50 0.741 6.442 4.324 1.00 0.27 C ATOM 732 CG HIS A 50 1.629 5.398 4.927 1.00 0.28 C ATOM 733 ND1 HIS A 50 1.195 4.183 5.409 1.00 0.32 N ATOM 734 CD2 HIS A 50 2.962 5.436 5.153 1.00 0.30 C ATOM 735 CE1 HIS A 50 2.260 3.537 5.907 1.00 0.35 C ATOM 736 NE2 HIS A 50 3.360 4.260 5.776 1.00 0.34 N ATOM 0 H HIS A 50 0.989 5.393 1.940 1.00 0.23 H new ATOM 0 HA HIS A 50 -1.064 5.304 4.040 1.00 0.24 H new ATOM 0 HB2 HIS A 50 1.355 7.122 3.734 1.00 0.27 H new ATOM 0 HB3 HIS A 50 0.299 7.029 5.129 1.00 0.27 H new ATOM 0 HD2 HIS A 50 3.616 6.254 4.890 1.00 0.30 H new ATOM 0 HE1 HIS A 50 2.224 2.555 6.356 1.00 0.35 H new ATOM 0 HE2 HIS A 50 4.303 4.007 6.071 1.00 0.34 H new ATOM 744 N GLN A 51 -1.135 7.161 1.507 1.00 0.25 N ATOM 745 CA GLN A 51 -1.689 8.316 0.821 1.00 0.28 C ATOM 746 C GLN A 51 -2.836 7.919 -0.093 1.00 0.24 C ATOM 747 O GLN A 51 -2.770 6.922 -0.810 1.00 0.26 O ATOM 748 CB GLN A 51 -0.607 9.044 0.021 1.00 0.38 C ATOM 749 CG GLN A 51 0.511 9.597 0.887 1.00 0.48 C ATOM 750 CD GLN A 51 0.060 10.735 1.790 1.00 0.55 C ATOM 751 OE1 GLN A 51 0.117 11.901 1.405 1.00 0.83 O ATOM 752 NE2 GLN A 51 -0.397 10.412 2.992 1.00 0.86 N ATOM 0 H GLN A 51 -0.772 6.435 0.890 1.00 0.25 H new ATOM 0 HA GLN A 51 -2.078 8.993 1.582 1.00 0.28 H new ATOM 0 HB2 GLN A 51 -0.183 8.358 -0.712 1.00 0.38 H new ATOM 0 HB3 GLN A 51 -1.065 9.862 -0.535 1.00 0.38 H new ATOM 0 HG2 GLN A 51 0.918 8.794 1.501 1.00 0.48 H new ATOM 0 HG3 GLN A 51 1.319 9.949 0.246 1.00 0.48 H new ATOM 0 HE21 GLN A 51 -0.430 9.434 3.279 1.00 0.86 H new ATOM 0 HE22 GLN A 51 -0.715 11.142 3.630 1.00 0.86 H new ATOM 761 N CYS A 52 -3.884 8.717 -0.046 1.00 0.23 N ATOM 762 CA CYS A 52 -5.077 8.492 -0.839 1.00 0.21 C ATOM 763 C CYS A 52 -4.753 8.542 -2.326 1.00 0.26 C ATOM 764 O CYS A 52 -4.230 9.537 -2.822 1.00 0.31 O ATOM 765 CB CYS A 52 -6.110 9.557 -0.486 1.00 0.22 C ATOM 766 SG CYS A 52 -7.679 9.449 -1.376 1.00 0.23 S ATOM 0 H CYS A 52 -3.933 9.545 0.547 1.00 0.23 H new ATOM 0 HA CYS A 52 -5.477 7.502 -0.618 1.00 0.21 H new ATOM 0 HB2 CYS A 52 -6.315 9.499 0.583 1.00 0.22 H new ATOM 0 HB3 CYS A 52 -5.673 10.538 -0.674 1.00 0.22 H new ATOM 771 N ASP A 53 -5.084 7.465 -3.025 1.00 0.28 N ATOM 772 CA ASP A 53 -4.822 7.346 -4.458 1.00 0.35 C ATOM 773 C ASP A 53 -5.547 8.436 -5.246 1.00 0.36 C ATOM 774 O ASP A 53 -5.145 8.784 -6.355 1.00 0.42 O ATOM 775 CB ASP A 53 -5.255 5.958 -4.956 1.00 0.39 C ATOM 776 CG ASP A 53 -5.020 5.757 -6.441 1.00 0.51 C ATOM 777 OD1 ASP A 53 -5.996 5.821 -7.215 1.00 0.56 O ATOM 778 OD2 ASP A 53 -3.858 5.521 -6.843 1.00 0.64 O ATOM 0 H ASP A 53 -5.541 6.649 -2.618 1.00 0.28 H new ATOM 0 HA ASP A 53 -3.751 7.470 -4.619 1.00 0.35 H new ATOM 0 HB2 ASP A 53 -4.710 5.194 -4.402 1.00 0.39 H new ATOM 0 HB3 ASP A 53 -6.314 5.815 -4.739 1.00 0.39 H new ATOM 783 N VAL A 54 -6.599 8.995 -4.655 1.00 0.33 N ATOM 784 CA VAL A 54 -7.410 9.990 -5.338 1.00 0.36 C ATOM 785 C VAL A 54 -6.858 11.404 -5.149 1.00 0.37 C ATOM 786 O VAL A 54 -6.656 12.126 -6.124 1.00 0.44 O ATOM 787 CB VAL A 54 -8.878 9.952 -4.864 1.00 0.34 C ATOM 788 CG1 VAL A 54 -9.708 10.994 -5.594 1.00 0.38 C ATOM 789 CG2 VAL A 54 -9.476 8.569 -5.067 1.00 0.33 C ATOM 0 H VAL A 54 -6.907 8.775 -3.708 1.00 0.33 H new ATOM 0 HA VAL A 54 -7.372 9.736 -6.397 1.00 0.36 H new ATOM 0 HB VAL A 54 -8.891 10.182 -3.799 1.00 0.34 H new ATOM 0 HG11 VAL A 54 -10.739 10.949 -5.244 1.00 0.38 H new ATOM 0 HG12 VAL A 54 -9.301 11.986 -5.398 1.00 0.38 H new ATOM 0 HG13 VAL A 54 -9.680 10.796 -6.666 1.00 0.38 H new ATOM 0 HG21 VAL A 54 -10.511 8.567 -4.726 1.00 0.33 H new ATOM 0 HG22 VAL A 54 -9.442 8.310 -6.125 1.00 0.33 H new ATOM 0 HG23 VAL A 54 -8.904 7.838 -4.496 1.00 0.33 H new ATOM 799 N CYS A 55 -6.602 11.803 -3.904 1.00 0.34 N ATOM 800 CA CYS A 55 -6.236 13.194 -3.639 1.00 0.36 C ATOM 801 C CYS A 55 -4.804 13.353 -3.114 1.00 0.35 C ATOM 802 O CYS A 55 -4.354 14.473 -2.876 1.00 0.41 O ATOM 803 CB CYS A 55 -7.231 13.834 -2.667 1.00 0.37 C ATOM 804 SG CYS A 55 -7.270 13.094 -1.018 1.00 0.32 S ATOM 0 H CYS A 55 -6.639 11.201 -3.082 1.00 0.34 H new ATOM 0 HA CYS A 55 -6.277 13.711 -4.598 1.00 0.36 H new ATOM 0 HB2 CYS A 55 -6.990 14.892 -2.568 1.00 0.37 H new ATOM 0 HB3 CYS A 55 -8.229 13.773 -3.100 1.00 0.37 H new ATOM 809 N GLY A 56 -4.100 12.241 -2.920 1.00 0.33 N ATOM 810 CA GLY A 56 -2.703 12.301 -2.512 1.00 0.36 C ATOM 811 C GLY A 56 -2.509 12.796 -1.090 1.00 0.38 C ATOM 812 O GLY A 56 -1.414 13.220 -0.719 1.00 0.49 O ATOM 0 H GLY A 56 -4.470 11.298 -3.038 1.00 0.33 H new ATOM 0 HA2 GLY A 56 -2.262 11.309 -2.606 1.00 0.36 H new ATOM 0 HA3 GLY A 56 -2.161 12.957 -3.194 1.00 0.36 H new ATOM 816 N LYS A 57 -3.571 12.759 -0.297 1.00 0.35 N ATOM 817 CA LYS A 57 -3.504 13.199 1.090 1.00 0.39 C ATOM 818 C LYS A 57 -3.545 12.012 2.048 1.00 0.33 C ATOM 819 O LYS A 57 -3.522 10.860 1.612 1.00 0.33 O ATOM 820 CB LYS A 57 -4.646 14.172 1.389 1.00 0.48 C ATOM 821 CG LYS A 57 -4.572 15.444 0.564 1.00 0.65 C ATOM 822 CD LYS A 57 -5.762 16.352 0.811 1.00 0.78 C ATOM 823 CE LYS A 57 -5.608 17.675 0.074 1.00 1.16 C ATOM 824 NZ LYS A 57 -5.502 17.491 -1.400 1.00 1.91 N ATOM 0 H LYS A 57 -4.490 12.428 -0.591 1.00 0.35 H new ATOM 0 HA LYS A 57 -2.555 13.713 1.239 1.00 0.39 H new ATOM 0 HB2 LYS A 57 -5.598 13.676 1.198 1.00 0.48 H new ATOM 0 HB3 LYS A 57 -4.628 14.430 2.448 1.00 0.48 H new ATOM 0 HG2 LYS A 57 -3.653 15.978 0.803 1.00 0.65 H new ATOM 0 HG3 LYS A 57 -4.525 15.187 -0.494 1.00 0.65 H new ATOM 0 HD2 LYS A 57 -6.676 15.855 0.485 1.00 0.78 H new ATOM 0 HD3 LYS A 57 -5.865 16.538 1.880 1.00 0.78 H new ATOM 0 HE2 LYS A 57 -6.462 18.315 0.298 1.00 1.16 H new ATOM 0 HE3 LYS A 57 -4.719 18.190 0.439 1.00 1.16 H new ATOM 0 HZ1 LYS A 57 -5.552 18.417 -1.870 1.00 1.91 H new ATOM 0 HZ2 LYS A 57 -4.596 17.035 -1.629 1.00 1.91 H new ATOM 0 HZ3 LYS A 57 -6.284 16.892 -1.732 1.00 1.91 H new ATOM 838 N GLU A 58 -3.608 12.306 3.342 1.00 0.35 N ATOM 839 CA GLU A 58 -3.606 11.283 4.387 1.00 0.37 C ATOM 840 C GLU A 58 -4.719 10.261 4.161 1.00 0.30 C ATOM 841 O GLU A 58 -5.887 10.620 4.000 1.00 0.36 O ATOM 842 CB GLU A 58 -3.774 11.951 5.755 1.00 0.51 C ATOM 843 CG GLU A 58 -3.672 10.998 6.935 1.00 0.88 C ATOM 844 CD GLU A 58 -2.295 10.386 7.080 1.00 1.30 C ATOM 845 OE1 GLU A 58 -1.338 11.126 7.394 1.00 1.50 O ATOM 846 OE2 GLU A 58 -2.165 9.162 6.902 1.00 2.03 O ATOM 0 H GLU A 58 -3.662 13.260 3.699 1.00 0.35 H new ATOM 0 HA GLU A 58 -2.654 10.754 4.352 1.00 0.37 H new ATOM 0 HB2 GLU A 58 -3.016 12.726 5.863 1.00 0.51 H new ATOM 0 HB3 GLU A 58 -4.744 12.447 5.787 1.00 0.51 H new ATOM 0 HG2 GLU A 58 -3.925 11.533 7.851 1.00 0.88 H new ATOM 0 HG3 GLU A 58 -4.407 10.202 6.818 1.00 0.88 H new ATOM 853 N ALA A 59 -4.349 8.991 4.133 1.00 0.26 N ATOM 854 CA ALA A 59 -5.310 7.922 3.928 1.00 0.21 C ATOM 855 C ALA A 59 -5.779 7.340 5.255 1.00 0.23 C ATOM 856 O ALA A 59 -5.004 7.220 6.203 1.00 0.30 O ATOM 857 CB ALA A 59 -4.703 6.829 3.069 1.00 0.22 C ATOM 0 H ALA A 59 -3.386 8.675 4.250 1.00 0.26 H new ATOM 0 HA ALA A 59 -6.175 8.343 3.416 1.00 0.21 H new ATOM 0 HB1 ALA A 59 -5.434 6.033 2.923 1.00 0.22 H new ATOM 0 HB2 ALA A 59 -4.418 7.243 2.102 1.00 0.22 H new ATOM 0 HB3 ALA A 59 -3.820 6.425 3.565 1.00 0.22 H new ATOM 863 N ALA A 60 -7.055 6.983 5.318 1.00 0.20 N ATOM 864 CA ALA A 60 -7.621 6.380 6.514 1.00 0.23 C ATOM 865 C ALA A 60 -7.908 4.904 6.281 1.00 0.23 C ATOM 866 O ALA A 60 -7.791 4.084 7.191 1.00 0.30 O ATOM 867 CB ALA A 60 -8.890 7.109 6.924 1.00 0.27 C ATOM 0 H ALA A 60 -7.718 7.102 4.552 1.00 0.20 H new ATOM 0 HA ALA A 60 -6.895 6.467 7.322 1.00 0.23 H new ATOM 0 HB1 ALA A 60 -9.302 6.646 7.821 1.00 0.27 H new ATOM 0 HB2 ALA A 60 -8.659 8.154 7.129 1.00 0.27 H new ATOM 0 HB3 ALA A 60 -9.620 7.050 6.117 1.00 0.27 H new ATOM 873 N SER A 61 -8.284 4.573 5.057 1.00 0.21 N ATOM 874 CA SER A 61 -8.558 3.199 4.691 1.00 0.23 C ATOM 875 C SER A 61 -7.501 2.703 3.714 1.00 0.20 C ATOM 876 O SER A 61 -7.098 3.432 2.806 1.00 0.30 O ATOM 877 CB SER A 61 -9.947 3.097 4.073 1.00 0.30 C ATOM 878 OG SER A 61 -10.089 4.013 3.002 1.00 0.35 O ATOM 0 H SER A 61 -8.406 5.243 4.298 1.00 0.21 H new ATOM 0 HA SER A 61 -8.526 2.574 5.584 1.00 0.23 H new ATOM 0 HB2 SER A 61 -10.117 2.082 3.714 1.00 0.30 H new ATOM 0 HB3 SER A 61 -10.703 3.298 4.832 1.00 0.30 H new ATOM 0 HG SER A 61 -10.585 3.588 2.271 1.00 0.35 H new ATOM 884 N PHE A 62 -7.057 1.473 3.898 1.00 0.21 N ATOM 885 CA PHE A 62 -5.968 0.931 3.102 1.00 0.20 C ATOM 886 C PHE A 62 -6.410 -0.356 2.415 1.00 0.19 C ATOM 887 O PHE A 62 -6.931 -1.259 3.069 1.00 0.22 O ATOM 888 CB PHE A 62 -4.756 0.653 4.005 1.00 0.26 C ATOM 889 CG PHE A 62 -4.495 1.742 5.013 1.00 0.30 C ATOM 890 CD1 PHE A 62 -4.792 1.563 6.354 1.00 0.68 C ATOM 891 CD2 PHE A 62 -3.931 2.946 4.614 1.00 0.29 C ATOM 892 CE1 PHE A 62 -4.533 2.561 7.276 1.00 0.76 C ATOM 893 CE2 PHE A 62 -3.673 3.945 5.531 1.00 0.29 C ATOM 894 CZ PHE A 62 -4.055 3.755 6.881 1.00 0.47 C ATOM 0 H PHE A 62 -7.434 0.828 4.593 1.00 0.21 H new ATOM 0 HA PHE A 62 -5.689 1.658 2.339 1.00 0.20 H new ATOM 0 HB2 PHE A 62 -4.914 -0.288 4.532 1.00 0.26 H new ATOM 0 HB3 PHE A 62 -3.871 0.526 3.382 1.00 0.26 H new ATOM 0 HD1 PHE A 62 -5.231 0.633 6.684 1.00 0.68 H new ATOM 0 HD2 PHE A 62 -3.691 3.103 3.573 1.00 0.29 H new ATOM 0 HE1 PHE A 62 -4.717 2.380 8.325 1.00 0.76 H new ATOM 0 HE2 PHE A 62 -3.187 4.859 5.223 1.00 0.29 H new ATOM 0 HZ PHE A 62 -3.963 4.564 7.590 1.00 0.47 H new ATOM 904 N CYS A 63 -6.237 -0.433 1.098 1.00 0.18 N ATOM 905 CA CYS A 63 -6.522 -1.669 0.386 1.00 0.18 C ATOM 906 C CYS A 63 -5.503 -2.725 0.776 1.00 0.19 C ATOM 907 O CYS A 63 -4.298 -2.513 0.653 1.00 0.22 O ATOM 908 CB CYS A 63 -6.516 -1.473 -1.134 1.00 0.20 C ATOM 909 SG CYS A 63 -6.999 -2.959 -2.046 1.00 0.23 S ATOM 0 H CYS A 63 -5.906 0.334 0.513 1.00 0.18 H new ATOM 0 HA CYS A 63 -7.524 -1.993 0.668 1.00 0.18 H new ATOM 0 HB2 CYS A 63 -7.195 -0.660 -1.392 1.00 0.20 H new ATOM 0 HB3 CYS A 63 -5.519 -1.168 -1.451 1.00 0.20 H new ATOM 914 N GLU A 64 -5.992 -3.861 1.233 1.00 0.19 N ATOM 915 CA GLU A 64 -5.129 -4.927 1.710 1.00 0.23 C ATOM 916 C GLU A 64 -4.724 -5.851 0.566 1.00 0.25 C ATOM 917 O GLU A 64 -4.323 -6.996 0.790 1.00 0.29 O ATOM 918 CB GLU A 64 -5.835 -5.724 2.805 1.00 0.24 C ATOM 919 CG GLU A 64 -6.127 -4.920 4.065 1.00 0.24 C ATOM 920 CD GLU A 64 -6.774 -5.754 5.149 1.00 0.29 C ATOM 921 OE1 GLU A 64 -6.045 -6.325 5.986 1.00 0.42 O ATOM 922 OE2 GLU A 64 -8.020 -5.842 5.174 1.00 0.32 O ATOM 0 H GLU A 64 -6.989 -4.072 1.285 1.00 0.19 H new ATOM 0 HA GLU A 64 -4.226 -4.478 2.123 1.00 0.23 H new ATOM 0 HB2 GLU A 64 -6.773 -6.114 2.409 1.00 0.24 H new ATOM 0 HB3 GLU A 64 -5.219 -6.584 3.069 1.00 0.24 H new ATOM 0 HG2 GLU A 64 -5.198 -4.495 4.444 1.00 0.24 H new ATOM 0 HG3 GLU A 64 -6.781 -4.084 3.815 1.00 0.24 H new ATOM 929 N MET A 65 -4.838 -5.358 -0.663 1.00 0.27 N ATOM 930 CA MET A 65 -4.422 -6.129 -1.831 1.00 0.32 C ATOM 931 C MET A 65 -3.486 -5.332 -2.740 1.00 0.35 C ATOM 932 O MET A 65 -2.893 -5.891 -3.661 1.00 0.44 O ATOM 933 CB MET A 65 -5.639 -6.588 -2.633 1.00 0.34 C ATOM 934 CG MET A 65 -6.570 -7.512 -1.863 1.00 0.36 C ATOM 935 SD MET A 65 -8.024 -7.981 -2.815 1.00 0.70 S ATOM 936 CE MET A 65 -8.788 -9.149 -1.693 1.00 1.54 C ATOM 0 H MET A 65 -5.213 -4.434 -0.876 1.00 0.27 H new ATOM 0 HA MET A 65 -3.878 -6.998 -1.461 1.00 0.32 H new ATOM 0 HB2 MET A 65 -6.200 -5.712 -2.958 1.00 0.34 H new ATOM 0 HB3 MET A 65 -5.297 -7.100 -3.533 1.00 0.34 H new ATOM 0 HG2 MET A 65 -6.025 -8.410 -1.572 1.00 0.36 H new ATOM 0 HG3 MET A 65 -6.886 -7.019 -0.943 1.00 0.36 H new ATOM 0 HE1 MET A 65 -9.706 -9.534 -2.138 1.00 1.54 H new ATOM 0 HE2 MET A 65 -8.102 -9.975 -1.505 1.00 1.54 H new ATOM 0 HE3 MET A 65 -9.022 -8.650 -0.752 1.00 1.54 H new ATOM 946 N CYS A 66 -3.338 -4.035 -2.485 1.00 0.32 N ATOM 947 CA CYS A 66 -2.497 -3.194 -3.329 1.00 0.34 C ATOM 948 C CYS A 66 -2.179 -1.884 -2.606 1.00 0.33 C ATOM 949 O CYS A 66 -2.824 -1.562 -1.610 1.00 0.32 O ATOM 950 CB CYS A 66 -3.213 -2.909 -4.654 1.00 0.35 C ATOM 951 SG CYS A 66 -4.519 -1.671 -4.527 1.00 0.32 S ATOM 0 H CYS A 66 -3.785 -3.548 -1.708 1.00 0.32 H new ATOM 0 HA CYS A 66 -1.562 -3.715 -3.538 1.00 0.34 H new ATOM 0 HB2 CYS A 66 -2.479 -2.575 -5.388 1.00 0.35 H new ATOM 0 HB3 CYS A 66 -3.641 -3.838 -5.031 1.00 0.35 H new ATOM 956 N PRO A 67 -1.189 -1.105 -3.101 1.00 0.35 N ATOM 957 CA PRO A 67 -0.757 0.147 -2.457 1.00 0.37 C ATOM 958 C PRO A 67 -1.763 1.293 -2.609 1.00 0.37 C ATOM 959 O PRO A 67 -1.448 2.441 -2.291 1.00 0.46 O ATOM 960 CB PRO A 67 0.549 0.509 -3.189 1.00 0.41 C ATOM 961 CG PRO A 67 0.909 -0.697 -3.985 1.00 0.42 C ATOM 962 CD PRO A 67 -0.391 -1.377 -4.307 1.00 0.38 C ATOM 0 HA PRO A 67 -0.649 0.006 -1.382 1.00 0.37 H new ATOM 0 HB2 PRO A 67 0.410 1.377 -3.834 1.00 0.41 H new ATOM 0 HB3 PRO A 67 1.338 0.761 -2.481 1.00 0.41 H new ATOM 0 HG2 PRO A 67 1.442 -0.420 -4.895 1.00 0.42 H new ATOM 0 HG3 PRO A 67 1.566 -1.357 -3.419 1.00 0.42 H new ATOM 0 HD2 PRO A 67 -0.855 -0.966 -5.204 1.00 0.38 H new ATOM 0 HD3 PRO A 67 -0.261 -2.446 -4.477 1.00 0.38 H new ATOM 970 N SER A 68 -2.960 0.991 -3.097 1.00 0.33 N ATOM 971 CA SER A 68 -3.986 2.010 -3.271 1.00 0.33 C ATOM 972 C SER A 68 -4.798 2.193 -1.992 1.00 0.27 C ATOM 973 O SER A 68 -5.658 1.376 -1.658 1.00 0.40 O ATOM 974 CB SER A 68 -4.909 1.653 -4.438 1.00 0.37 C ATOM 975 OG SER A 68 -4.167 1.505 -5.641 1.00 0.46 O ATOM 0 H SER A 68 -3.243 0.052 -3.378 1.00 0.33 H new ATOM 0 HA SER A 68 -3.487 2.952 -3.497 1.00 0.33 H new ATOM 0 HB2 SER A 68 -5.441 0.727 -4.217 1.00 0.37 H new ATOM 0 HB3 SER A 68 -5.662 2.431 -4.563 1.00 0.37 H new ATOM 0 HG SER A 68 -3.963 0.557 -5.785 1.00 0.46 H new ATOM 981 N SER A 69 -4.509 3.264 -1.278 1.00 0.21 N ATOM 982 CA SER A 69 -5.238 3.596 -0.067 1.00 0.17 C ATOM 983 C SER A 69 -6.114 4.823 -0.311 1.00 0.16 C ATOM 984 O SER A 69 -5.894 5.556 -1.273 1.00 0.18 O ATOM 985 CB SER A 69 -4.251 3.837 1.076 1.00 0.24 C ATOM 986 OG SER A 69 -3.226 4.735 0.685 1.00 0.38 O ATOM 0 H SER A 69 -3.769 3.924 -1.517 1.00 0.21 H new ATOM 0 HA SER A 69 -5.888 2.767 0.212 1.00 0.17 H new ATOM 0 HB2 SER A 69 -4.781 4.239 1.939 1.00 0.24 H new ATOM 0 HB3 SER A 69 -3.810 2.889 1.386 1.00 0.24 H new ATOM 0 HG SER A 69 -3.574 5.354 0.010 1.00 0.38 H new ATOM 992 N PHE A 70 -7.103 5.049 0.545 1.00 0.15 N ATOM 993 CA PHE A 70 -8.046 6.142 0.336 1.00 0.15 C ATOM 994 C PHE A 70 -8.278 6.915 1.628 1.00 0.16 C ATOM 995 O PHE A 70 -8.197 6.358 2.725 1.00 0.18 O ATOM 996 CB PHE A 70 -9.379 5.603 -0.189 1.00 0.16 C ATOM 997 CG PHE A 70 -9.257 4.819 -1.465 1.00 0.18 C ATOM 998 CD1 PHE A 70 -9.073 5.468 -2.674 1.00 0.21 C ATOM 999 CD2 PHE A 70 -9.331 3.436 -1.455 1.00 0.21 C ATOM 1000 CE1 PHE A 70 -8.966 4.753 -3.850 1.00 0.24 C ATOM 1001 CE2 PHE A 70 -9.223 2.713 -2.628 1.00 0.24 C ATOM 1002 CZ PHE A 70 -9.023 3.364 -3.821 1.00 0.25 C ATOM 0 H PHE A 70 -7.273 4.495 1.384 1.00 0.15 H new ATOM 0 HA PHE A 70 -7.617 6.819 -0.403 1.00 0.15 H new ATOM 0 HB2 PHE A 70 -9.829 4.969 0.574 1.00 0.16 H new ATOM 0 HB3 PHE A 70 -10.060 6.439 -0.351 1.00 0.16 H new ATOM 0 HD1 PHE A 70 -9.012 6.546 -2.697 1.00 0.21 H new ATOM 0 HD2 PHE A 70 -9.475 2.916 -0.519 1.00 0.21 H new ATOM 0 HE1 PHE A 70 -8.838 5.271 -4.789 1.00 0.24 H new ATOM 0 HE2 PHE A 70 -9.296 1.636 -2.607 1.00 0.24 H new ATOM 0 HZ PHE A 70 -8.910 2.798 -4.734 1.00 0.25 H new ATOM 1012 N CYS A 71 -8.561 8.205 1.489 1.00 0.18 N ATOM 1013 CA CYS A 71 -8.840 9.057 2.635 1.00 0.22 C ATOM 1014 C CYS A 71 -10.285 8.879 3.079 1.00 0.23 C ATOM 1015 O CYS A 71 -11.052 8.187 2.411 1.00 0.22 O ATOM 1016 CB CYS A 71 -8.579 10.525 2.288 1.00 0.26 C ATOM 1017 SG CYS A 71 -9.771 11.224 1.125 1.00 0.26 S ATOM 0 H CYS A 71 -8.603 8.684 0.589 1.00 0.18 H new ATOM 0 HA CYS A 71 -8.177 8.768 3.451 1.00 0.22 H new ATOM 0 HB2 CYS A 71 -8.593 11.113 3.206 1.00 0.26 H new ATOM 0 HB3 CYS A 71 -7.578 10.616 1.866 1.00 0.26 H new ATOM 1022 N LYS A 72 -10.657 9.505 4.185 1.00 0.29 N ATOM 1023 CA LYS A 72 -12.022 9.409 4.698 1.00 0.33 C ATOM 1024 C LYS A 72 -13.038 9.840 3.643 1.00 0.34 C ATOM 1025 O LYS A 72 -14.110 9.245 3.508 1.00 0.38 O ATOM 1026 CB LYS A 72 -12.176 10.263 5.955 1.00 0.40 C ATOM 1027 CG LYS A 72 -11.309 9.787 7.105 1.00 0.46 C ATOM 1028 CD LYS A 72 -11.428 10.694 8.314 1.00 0.60 C ATOM 1029 CE LYS A 72 -10.507 10.240 9.431 1.00 0.71 C ATOM 1030 NZ LYS A 72 -10.563 11.149 10.605 1.00 1.23 N ATOM 0 H LYS A 72 -10.035 10.086 4.747 1.00 0.29 H new ATOM 0 HA LYS A 72 -12.215 8.366 4.950 1.00 0.33 H new ATOM 0 HB2 LYS A 72 -11.922 11.296 5.719 1.00 0.40 H new ATOM 0 HB3 LYS A 72 -13.220 10.255 6.267 1.00 0.40 H new ATOM 0 HG2 LYS A 72 -11.597 8.773 7.382 1.00 0.46 H new ATOM 0 HG3 LYS A 72 -10.269 9.746 6.783 1.00 0.46 H new ATOM 0 HD2 LYS A 72 -11.183 11.717 8.030 1.00 0.60 H new ATOM 0 HD3 LYS A 72 -12.459 10.699 8.668 1.00 0.60 H new ATOM 0 HE2 LYS A 72 -10.782 9.232 9.740 1.00 0.71 H new ATOM 0 HE3 LYS A 72 -9.484 10.191 9.059 1.00 0.71 H new ATOM 0 HZ1 LYS A 72 -9.919 10.802 11.344 1.00 1.23 H new ATOM 0 HZ2 LYS A 72 -10.275 12.106 10.317 1.00 1.23 H new ATOM 0 HZ3 LYS A 72 -11.534 11.176 10.977 1.00 1.23 H new ATOM 1044 N GLN A 73 -12.675 10.852 2.874 1.00 0.33 N ATOM 1045 CA GLN A 73 -13.554 11.397 1.852 1.00 0.36 C ATOM 1046 C GLN A 73 -13.683 10.454 0.659 1.00 0.31 C ATOM 1047 O GLN A 73 -14.774 10.272 0.124 1.00 0.38 O ATOM 1048 CB GLN A 73 -13.033 12.757 1.391 1.00 0.41 C ATOM 1049 CG GLN A 73 -13.145 13.839 2.455 1.00 1.17 C ATOM 1050 CD GLN A 73 -12.367 15.088 2.100 1.00 1.67 C ATOM 1051 OE1 GLN A 73 -11.194 15.216 2.448 1.00 2.36 O ATOM 1052 NE2 GLN A 73 -13.006 16.015 1.407 1.00 2.20 N ATOM 0 H GLN A 73 -11.769 11.317 2.939 1.00 0.33 H new ATOM 0 HA GLN A 73 -14.545 11.515 2.290 1.00 0.36 H new ATOM 0 HB2 GLN A 73 -11.989 12.656 1.094 1.00 0.41 H new ATOM 0 HB3 GLN A 73 -13.587 13.069 0.506 1.00 0.41 H new ATOM 0 HG2 GLN A 73 -14.195 14.097 2.596 1.00 1.17 H new ATOM 0 HG3 GLN A 73 -12.782 13.448 3.405 1.00 1.17 H new ATOM 0 HE21 GLN A 73 -13.979 15.870 1.138 1.00 2.20 H new ATOM 0 HE22 GLN A 73 -12.526 16.875 1.142 1.00 2.20 H new ATOM 1061 N HIS A 74 -12.577 9.841 0.254 1.00 0.24 N ATOM 1062 CA HIS A 74 -12.560 9.050 -0.977 1.00 0.21 C ATOM 1063 C HIS A 74 -12.533 7.548 -0.710 1.00 0.19 C ATOM 1064 O HIS A 74 -12.101 6.778 -1.561 1.00 0.20 O ATOM 1065 CB HIS A 74 -11.360 9.440 -1.851 1.00 0.22 C ATOM 1066 CG HIS A 74 -11.387 10.869 -2.292 1.00 0.26 C ATOM 1067 ND1 HIS A 74 -10.253 11.643 -2.320 1.00 0.28 N ATOM 1068 CD2 HIS A 74 -12.443 11.618 -2.677 1.00 0.30 C ATOM 1069 CE1 HIS A 74 -10.646 12.846 -2.706 1.00 0.33 C ATOM 1070 NE2 HIS A 74 -11.967 12.876 -2.936 1.00 0.34 N ATOM 0 H HIS A 74 -11.687 9.874 0.752 1.00 0.24 H new ATOM 0 HA HIS A 74 -13.488 9.274 -1.503 1.00 0.21 H new ATOM 0 HB2 HIS A 74 -10.440 9.256 -1.296 1.00 0.22 H new ATOM 0 HB3 HIS A 74 -11.336 8.796 -2.730 1.00 0.22 H new ATOM 0 HD2 HIS A 74 -13.468 11.288 -2.764 1.00 0.30 H new ATOM 0 HE1 HIS A 74 -9.988 13.695 -2.821 1.00 0.33 H new ATOM 0 HE2 HIS A 74 -12.512 13.681 -3.244 1.00 0.34 H new ATOM 1078 N ARG A 75 -12.978 7.129 0.466 1.00 0.20 N ATOM 1079 CA ARG A 75 -13.053 5.702 0.770 1.00 0.20 C ATOM 1080 C ARG A 75 -14.450 5.156 0.507 1.00 0.23 C ATOM 1081 O ARG A 75 -14.629 3.952 0.302 1.00 0.25 O ATOM 1082 CB ARG A 75 -12.637 5.420 2.213 1.00 0.25 C ATOM 1083 CG ARG A 75 -13.498 6.101 3.258 1.00 0.31 C ATOM 1084 CD ARG A 75 -12.960 5.861 4.661 1.00 0.39 C ATOM 1085 NE ARG A 75 -13.701 6.627 5.662 1.00 0.53 N ATOM 1086 CZ ARG A 75 -13.460 6.585 6.969 1.00 0.77 C ATOM 1087 NH1 ARG A 75 -12.546 5.757 7.459 1.00 0.98 N ATOM 1088 NH2 ARG A 75 -14.154 7.361 7.791 1.00 0.92 N ATOM 0 H ARG A 75 -13.289 7.744 1.218 1.00 0.20 H new ATOM 0 HA ARG A 75 -12.354 5.192 0.107 1.00 0.20 H new ATOM 0 HB2 ARG A 75 -12.665 4.344 2.382 1.00 0.25 H new ATOM 0 HB3 ARG A 75 -11.603 5.737 2.349 1.00 0.25 H new ATOM 0 HG2 ARG A 75 -13.536 7.172 3.059 1.00 0.31 H new ATOM 0 HG3 ARG A 75 -14.520 5.728 3.189 1.00 0.31 H new ATOM 0 HD2 ARG A 75 -13.021 4.799 4.897 1.00 0.39 H new ATOM 0 HD3 ARG A 75 -11.906 6.136 4.699 1.00 0.39 H new ATOM 0 HE ARG A 75 -14.453 7.234 5.336 1.00 0.53 H new ATOM 0 HH11 ARG A 75 -12.022 5.147 6.832 1.00 0.98 H new ATOM 0 HH12 ARG A 75 -12.367 5.731 8.463 1.00 0.98 H new ATOM 0 HH21 ARG A 75 -14.869 7.987 7.420 1.00 0.92 H new ATOM 0 HH22 ARG A 75 -13.973 7.332 8.794 1.00 0.92 H new ATOM 1102 N GLU A 76 -15.435 6.047 0.488 1.00 0.27 N ATOM 1103 CA GLU A 76 -16.814 5.646 0.269 1.00 0.34 C ATOM 1104 C GLU A 76 -16.995 5.117 -1.146 1.00 0.32 C ATOM 1105 O GLU A 76 -16.664 5.800 -2.118 1.00 0.34 O ATOM 1106 CB GLU A 76 -17.767 6.815 0.514 1.00 0.43 C ATOM 1107 CG GLU A 76 -17.878 7.220 1.975 1.00 0.55 C ATOM 1108 CD GLU A 76 -18.951 8.261 2.208 1.00 1.02 C ATOM 1109 OE1 GLU A 76 -20.126 7.878 2.380 1.00 1.21 O ATOM 1110 OE2 GLU A 76 -18.624 9.466 2.222 1.00 1.65 O ATOM 0 H GLU A 76 -15.302 7.049 0.622 1.00 0.27 H new ATOM 0 HA GLU A 76 -17.051 4.852 0.978 1.00 0.34 H new ATOM 0 HB2 GLU A 76 -17.431 7.674 -0.067 1.00 0.43 H new ATOM 0 HB3 GLU A 76 -18.757 6.548 0.144 1.00 0.43 H new ATOM 0 HG2 GLU A 76 -18.095 6.338 2.578 1.00 0.55 H new ATOM 0 HG3 GLU A 76 -16.918 7.610 2.315 1.00 0.55 H new ATOM 1117 N GLY A 77 -17.503 3.896 -1.254 1.00 0.37 N ATOM 1118 CA GLY A 77 -17.711 3.284 -2.551 1.00 0.42 C ATOM 1119 C GLY A 77 -16.414 2.901 -3.242 1.00 0.40 C ATOM 1120 O GLY A 77 -16.410 2.610 -4.437 1.00 0.58 O ATOM 0 H GLY A 77 -17.776 3.316 -0.461 1.00 0.37 H new ATOM 0 HA2 GLY A 77 -18.329 2.394 -2.432 1.00 0.42 H new ATOM 0 HA3 GLY A 77 -18.265 3.974 -3.187 1.00 0.42 H new ATOM 1124 N MET A 78 -15.314 2.896 -2.499 1.00 0.29 N ATOM 1125 CA MET A 78 -14.013 2.572 -3.080 1.00 0.27 C ATOM 1126 C MET A 78 -13.392 1.331 -2.445 1.00 0.24 C ATOM 1127 O MET A 78 -12.654 0.598 -3.104 1.00 0.28 O ATOM 1128 CB MET A 78 -13.050 3.755 -2.946 1.00 0.29 C ATOM 1129 CG MET A 78 -13.470 4.980 -3.749 1.00 0.35 C ATOM 1130 SD MET A 78 -13.488 4.665 -5.524 1.00 0.58 S ATOM 1131 CE MET A 78 -14.091 6.234 -6.135 1.00 1.51 C ATOM 0 H MET A 78 -15.294 3.110 -1.502 1.00 0.29 H new ATOM 0 HA MET A 78 -14.183 2.360 -4.136 1.00 0.27 H new ATOM 0 HB2 MET A 78 -12.971 4.030 -1.894 1.00 0.29 H new ATOM 0 HB3 MET A 78 -12.057 3.442 -3.269 1.00 0.29 H new ATOM 0 HG2 MET A 78 -14.462 5.298 -3.429 1.00 0.35 H new ATOM 0 HG3 MET A 78 -12.787 5.803 -3.536 1.00 0.35 H new ATOM 0 HE1 MET A 78 -14.158 6.199 -7.222 1.00 1.51 H new ATOM 0 HE2 MET A 78 -15.078 6.433 -5.716 1.00 1.51 H new ATOM 0 HE3 MET A 78 -13.405 7.028 -5.839 1.00 1.51 H new ATOM 1141 N LEU A 79 -13.676 1.092 -1.169 1.00 0.24 N ATOM 1142 CA LEU A 79 -13.089 -0.045 -0.478 1.00 0.22 C ATOM 1143 C LEU A 79 -14.185 -0.917 0.134 1.00 0.25 C ATOM 1144 O LEU A 79 -15.171 -0.405 0.667 1.00 0.32 O ATOM 1145 CB LEU A 79 -12.136 0.470 0.608 1.00 0.24 C ATOM 1146 CG LEU A 79 -11.111 -0.534 1.141 1.00 0.22 C ATOM 1147 CD1 LEU A 79 -10.193 -1.020 0.030 1.00 0.21 C ATOM 1148 CD2 LEU A 79 -10.294 0.104 2.252 1.00 0.27 C ATOM 0 H LEU A 79 -14.301 1.663 -0.600 1.00 0.24 H new ATOM 0 HA LEU A 79 -12.530 -0.657 -1.186 1.00 0.22 H new ATOM 0 HB2 LEU A 79 -11.598 1.331 0.211 1.00 0.24 H new ATOM 0 HB3 LEU A 79 -12.734 0.827 1.447 1.00 0.24 H new ATOM 0 HG LEU A 79 -11.648 -1.396 1.537 1.00 0.22 H new ATOM 0 HD11 LEU A 79 -9.475 -1.732 0.437 1.00 0.21 H new ATOM 0 HD12 LEU A 79 -10.786 -1.505 -0.746 1.00 0.21 H new ATOM 0 HD13 LEU A 79 -9.660 -0.171 -0.399 1.00 0.21 H new ATOM 0 HD21 LEU A 79 -9.566 -0.615 2.627 1.00 0.27 H new ATOM 0 HD22 LEU A 79 -9.773 0.979 1.864 1.00 0.27 H new ATOM 0 HD23 LEU A 79 -10.956 0.407 3.063 1.00 0.27 H new ATOM 1160 N PHE A 80 -14.008 -2.228 0.064 1.00 0.24 N ATOM 1161 CA PHE A 80 -14.987 -3.177 0.588 1.00 0.31 C ATOM 1162 C PHE A 80 -14.281 -4.433 1.083 1.00 0.31 C ATOM 1163 O PHE A 80 -13.109 -4.641 0.790 1.00 0.26 O ATOM 1164 CB PHE A 80 -16.027 -3.525 -0.492 1.00 0.37 C ATOM 1165 CG PHE A 80 -15.436 -3.983 -1.804 1.00 0.37 C ATOM 1166 CD1 PHE A 80 -15.241 -3.084 -2.845 1.00 0.36 C ATOM 1167 CD2 PHE A 80 -15.078 -5.310 -1.997 1.00 0.42 C ATOM 1168 CE1 PHE A 80 -14.705 -3.500 -4.045 1.00 0.40 C ATOM 1169 CE2 PHE A 80 -14.541 -5.729 -3.199 1.00 0.46 C ATOM 1170 CZ PHE A 80 -14.353 -4.822 -4.223 1.00 0.45 C ATOM 0 H PHE A 80 -13.187 -2.665 -0.355 1.00 0.24 H new ATOM 0 HA PHE A 80 -15.510 -2.719 1.428 1.00 0.31 H new ATOM 0 HB2 PHE A 80 -16.682 -4.308 -0.110 1.00 0.37 H new ATOM 0 HB3 PHE A 80 -16.650 -2.649 -0.674 1.00 0.37 H new ATOM 0 HD1 PHE A 80 -15.512 -2.047 -2.713 1.00 0.36 H new ATOM 0 HD2 PHE A 80 -15.221 -6.023 -1.199 1.00 0.42 H new ATOM 0 HE1 PHE A 80 -14.561 -2.791 -4.846 1.00 0.40 H new ATOM 0 HE2 PHE A 80 -14.269 -6.765 -3.338 1.00 0.46 H new ATOM 0 HZ PHE A 80 -13.931 -5.147 -5.162 1.00 0.45 H new ATOM 1180 N ILE A 81 -14.985 -5.261 1.841 1.00 0.38 N ATOM 1181 CA ILE A 81 -14.400 -6.486 2.372 1.00 0.38 C ATOM 1182 C ILE A 81 -14.540 -7.630 1.374 1.00 0.42 C ATOM 1183 O ILE A 81 -15.614 -7.851 0.812 1.00 0.47 O ATOM 1184 CB ILE A 81 -15.053 -6.898 3.710 1.00 0.45 C ATOM 1185 CG1 ILE A 81 -14.781 -5.848 4.790 1.00 0.46 C ATOM 1186 CG2 ILE A 81 -14.545 -8.259 4.163 1.00 0.48 C ATOM 1187 CD1 ILE A 81 -13.328 -5.751 5.197 1.00 0.44 C ATOM 0 H ILE A 81 -15.959 -5.109 2.102 1.00 0.38 H new ATOM 0 HA ILE A 81 -13.344 -6.282 2.548 1.00 0.38 H new ATOM 0 HB ILE A 81 -16.129 -6.965 3.552 1.00 0.45 H new ATOM 0 HG12 ILE A 81 -15.113 -4.875 4.429 1.00 0.46 H new ATOM 0 HG13 ILE A 81 -15.380 -6.082 5.670 1.00 0.46 H new ATOM 0 HG21 ILE A 81 -15.019 -8.528 5.107 1.00 0.48 H new ATOM 0 HG22 ILE A 81 -14.788 -9.007 3.409 1.00 0.48 H new ATOM 0 HG23 ILE A 81 -13.464 -8.217 4.298 1.00 0.48 H new ATOM 0 HD11 ILE A 81 -13.216 -4.986 5.965 1.00 0.44 H new ATOM 0 HD12 ILE A 81 -12.995 -6.712 5.590 1.00 0.44 H new ATOM 0 HD13 ILE A 81 -12.724 -5.485 4.329 1.00 0.44 H new ATOM 1199 N SER A 82 -13.445 -8.339 1.146 1.00 0.41 N ATOM 1200 CA SER A 82 -13.463 -9.517 0.302 1.00 0.47 C ATOM 1201 C SER A 82 -14.148 -10.667 1.031 1.00 0.54 C ATOM 1202 O SER A 82 -13.834 -10.959 2.183 1.00 0.61 O ATOM 1203 CB SER A 82 -12.035 -9.915 -0.074 1.00 0.57 C ATOM 1204 OG SER A 82 -12.015 -11.116 -0.826 1.00 0.79 O ATOM 0 H SER A 82 -12.530 -8.115 1.537 1.00 0.41 H new ATOM 0 HA SER A 82 -14.018 -9.291 -0.609 1.00 0.47 H new ATOM 0 HB2 SER A 82 -11.572 -9.114 -0.651 1.00 0.57 H new ATOM 0 HB3 SER A 82 -11.440 -10.040 0.831 1.00 0.57 H new ATOM 0 HG SER A 82 -11.169 -11.180 -1.317 1.00 0.79 H new ATOM 1210 N LYS A 83 -15.088 -11.308 0.360 1.00 0.65 N ATOM 1211 CA LYS A 83 -15.796 -12.439 0.938 1.00 0.80 C ATOM 1212 C LYS A 83 -14.897 -13.668 0.999 1.00 0.81 C ATOM 1213 O LYS A 83 -15.081 -14.544 1.843 1.00 0.91 O ATOM 1214 CB LYS A 83 -17.059 -12.746 0.138 1.00 0.98 C ATOM 1215 CG LYS A 83 -18.137 -11.681 0.279 1.00 1.06 C ATOM 1216 CD LYS A 83 -19.386 -12.033 -0.515 1.00 1.34 C ATOM 1217 CE LYS A 83 -19.145 -11.953 -2.014 1.00 2.08 C ATOM 1218 NZ LYS A 83 -18.881 -10.560 -2.462 1.00 2.62 N ATOM 0 H LYS A 83 -15.380 -11.065 -0.587 1.00 0.65 H new ATOM 0 HA LYS A 83 -16.084 -12.174 1.955 1.00 0.80 H new ATOM 0 HB2 LYS A 83 -16.797 -12.850 -0.915 1.00 0.98 H new ATOM 0 HB3 LYS A 83 -17.462 -13.705 0.463 1.00 0.98 H new ATOM 0 HG2 LYS A 83 -18.396 -11.563 1.331 1.00 1.06 H new ATOM 0 HG3 LYS A 83 -17.747 -10.722 -0.062 1.00 1.06 H new ATOM 0 HD2 LYS A 83 -19.711 -13.040 -0.253 1.00 1.34 H new ATOM 0 HD3 LYS A 83 -20.194 -11.355 -0.240 1.00 1.34 H new ATOM 0 HE2 LYS A 83 -18.298 -12.586 -2.279 1.00 2.08 H new ATOM 0 HE3 LYS A 83 -20.014 -12.345 -2.542 1.00 2.08 H new ATOM 0 HZ1 LYS A 83 -18.974 -10.504 -3.496 1.00 2.62 H new ATOM 0 HZ2 LYS A 83 -19.567 -9.917 -2.018 1.00 2.62 H new ATOM 0 HZ3 LYS A 83 -17.917 -10.283 -2.186 1.00 2.62 H new ATOM 1232 N LEU A 84 -13.932 -13.733 0.095 1.00 0.76 N ATOM 1233 CA LEU A 84 -12.986 -14.835 0.075 1.00 0.81 C ATOM 1234 C LEU A 84 -11.805 -14.562 1.001 1.00 0.76 C ATOM 1235 O LEU A 84 -11.509 -15.355 1.896 1.00 0.81 O ATOM 1236 CB LEU A 84 -12.491 -15.087 -1.349 1.00 0.90 C ATOM 1237 CG LEU A 84 -13.566 -15.520 -2.352 1.00 1.05 C ATOM 1238 CD1 LEU A 84 -12.947 -15.791 -3.713 1.00 1.34 C ATOM 1239 CD2 LEU A 84 -14.306 -16.754 -1.854 1.00 1.25 C ATOM 0 H LEU A 84 -13.784 -13.035 -0.634 1.00 0.76 H new ATOM 0 HA LEU A 84 -13.501 -15.726 0.433 1.00 0.81 H new ATOM 0 HB2 LEU A 84 -12.020 -14.176 -1.718 1.00 0.90 H new ATOM 0 HB3 LEU A 84 -11.718 -15.855 -1.316 1.00 0.90 H new ATOM 0 HG LEU A 84 -14.284 -14.706 -2.451 1.00 1.05 H new ATOM 0 HD11 LEU A 84 -13.725 -16.097 -4.412 1.00 1.34 H new ATOM 0 HD12 LEU A 84 -12.465 -14.885 -4.080 1.00 1.34 H new ATOM 0 HD13 LEU A 84 -12.206 -16.585 -3.624 1.00 1.34 H new ATOM 0 HD21 LEU A 84 -15.064 -17.042 -2.582 1.00 1.25 H new ATOM 0 HD22 LEU A 84 -13.599 -17.573 -1.722 1.00 1.25 H new ATOM 0 HD23 LEU A 84 -14.785 -16.531 -0.901 1.00 1.25 H new ATOM 1251 N ASP A 85 -11.152 -13.423 0.798 1.00 0.72 N ATOM 1252 CA ASP A 85 -9.918 -13.105 1.519 1.00 0.75 C ATOM 1253 C ASP A 85 -10.195 -12.483 2.878 1.00 0.66 C ATOM 1254 O ASP A 85 -9.371 -12.563 3.786 1.00 0.70 O ATOM 1255 CB ASP A 85 -9.034 -12.152 0.706 1.00 0.85 C ATOM 1256 CG ASP A 85 -8.358 -12.828 -0.468 1.00 1.04 C ATOM 1257 OD1 ASP A 85 -7.257 -13.384 -0.290 1.00 1.47 O ATOM 1258 OD2 ASP A 85 -8.934 -12.810 -1.578 1.00 1.42 O ATOM 0 H ASP A 85 -11.454 -12.703 0.141 1.00 0.72 H new ATOM 0 HA ASP A 85 -9.397 -14.051 1.669 1.00 0.75 H new ATOM 0 HB2 ASP A 85 -9.642 -11.324 0.341 1.00 0.85 H new ATOM 0 HB3 ASP A 85 -8.273 -11.725 1.359 1.00 0.85 H new ATOM 1263 N GLY A 86 -11.350 -11.844 3.009 1.00 0.59 N ATOM 1264 CA GLY A 86 -11.688 -11.154 4.244 1.00 0.56 C ATOM 1265 C GLY A 86 -10.952 -9.838 4.380 1.00 0.48 C ATOM 1266 O GLY A 86 -11.184 -9.075 5.317 1.00 0.50 O ATOM 0 H GLY A 86 -12.063 -11.790 2.281 1.00 0.59 H new ATOM 0 HA2 GLY A 86 -12.762 -10.973 4.275 1.00 0.56 H new ATOM 0 HA3 GLY A 86 -11.447 -11.793 5.094 1.00 0.56 H new ATOM 1270 N ARG A 87 -10.071 -9.578 3.429 1.00 0.43 N ATOM 1271 CA ARG A 87 -9.257 -8.377 3.425 1.00 0.39 C ATOM 1272 C ARG A 87 -9.962 -7.269 2.652 1.00 0.33 C ATOM 1273 O ARG A 87 -10.802 -7.542 1.792 1.00 0.36 O ATOM 1274 CB ARG A 87 -7.899 -8.673 2.784 1.00 0.46 C ATOM 1275 CG ARG A 87 -7.102 -9.788 3.453 1.00 0.58 C ATOM 1276 CD ARG A 87 -6.765 -9.471 4.903 1.00 0.96 C ATOM 1277 NE ARG A 87 -7.797 -9.941 5.829 1.00 1.25 N ATOM 1278 CZ ARG A 87 -8.189 -9.281 6.919 1.00 1.81 C ATOM 1279 NH1 ARG A 87 -7.704 -8.076 7.193 1.00 2.25 N ATOM 1280 NH2 ARG A 87 -9.087 -9.824 7.730 1.00 2.10 N ATOM 0 H ARG A 87 -9.900 -10.197 2.636 1.00 0.43 H new ATOM 0 HA ARG A 87 -9.105 -8.049 4.453 1.00 0.39 H new ATOM 0 HB2 ARG A 87 -8.057 -8.936 1.738 1.00 0.46 H new ATOM 0 HB3 ARG A 87 -7.301 -7.761 2.796 1.00 0.46 H new ATOM 0 HG2 ARG A 87 -7.673 -10.715 3.410 1.00 0.58 H new ATOM 0 HG3 ARG A 87 -6.180 -9.956 2.897 1.00 0.58 H new ATOM 0 HD2 ARG A 87 -5.811 -9.932 5.161 1.00 0.96 H new ATOM 0 HD3 ARG A 87 -6.640 -8.394 5.018 1.00 0.96 H new ATOM 0 HE ARG A 87 -8.247 -10.834 5.626 1.00 1.25 H new ATOM 0 HH11 ARG A 87 -7.024 -7.645 6.567 1.00 2.25 H new ATOM 0 HH12 ARG A 87 -8.011 -7.581 8.030 1.00 2.25 H new ATOM 0 HH21 ARG A 87 -9.475 -10.743 7.519 1.00 2.10 H new ATOM 0 HH22 ARG A 87 -9.390 -9.322 8.565 1.00 2.10 H new ATOM 1294 N LEU A 88 -9.643 -6.026 2.986 1.00 0.28 N ATOM 1295 CA LEU A 88 -10.186 -4.872 2.284 1.00 0.26 C ATOM 1296 C LEU A 88 -9.698 -4.843 0.839 1.00 0.24 C ATOM 1297 O LEU A 88 -8.496 -4.855 0.580 1.00 0.28 O ATOM 1298 CB LEU A 88 -9.768 -3.582 2.986 1.00 0.27 C ATOM 1299 CG LEU A 88 -10.396 -3.349 4.357 1.00 0.35 C ATOM 1300 CD1 LEU A 88 -9.557 -2.372 5.162 1.00 0.44 C ATOM 1301 CD2 LEU A 88 -11.813 -2.818 4.203 1.00 0.44 C ATOM 0 H LEU A 88 -9.005 -5.790 3.746 1.00 0.28 H new ATOM 0 HA LEU A 88 -11.273 -4.952 2.290 1.00 0.26 H new ATOM 0 HB2 LEU A 88 -8.684 -3.584 3.098 1.00 0.27 H new ATOM 0 HB3 LEU A 88 -10.020 -2.740 2.342 1.00 0.27 H new ATOM 0 HG LEU A 88 -10.433 -4.300 4.889 1.00 0.35 H new ATOM 0 HD11 LEU A 88 -10.017 -2.215 6.138 1.00 0.44 H new ATOM 0 HD12 LEU A 88 -8.554 -2.777 5.295 1.00 0.44 H new ATOM 0 HD13 LEU A 88 -9.497 -1.421 4.632 1.00 0.44 H new ATOM 0 HD21 LEU A 88 -12.250 -2.656 5.188 1.00 0.44 H new ATOM 0 HD22 LEU A 88 -11.791 -1.875 3.656 1.00 0.44 H new ATOM 0 HD23 LEU A 88 -12.415 -3.542 3.654 1.00 0.44 H new ATOM 1313 N SER A 89 -10.635 -4.804 -0.090 1.00 0.22 N ATOM 1314 CA SER A 89 -10.316 -4.789 -1.506 1.00 0.23 C ATOM 1315 C SER A 89 -10.883 -3.528 -2.150 1.00 0.21 C ATOM 1316 O SER A 89 -12.019 -3.139 -1.876 1.00 0.22 O ATOM 1317 CB SER A 89 -10.889 -6.039 -2.182 1.00 0.28 C ATOM 1318 OG SER A 89 -10.429 -6.167 -3.518 1.00 0.55 O ATOM 0 H SER A 89 -11.634 -4.782 0.114 1.00 0.22 H new ATOM 0 HA SER A 89 -9.233 -4.790 -1.632 1.00 0.23 H new ATOM 0 HB2 SER A 89 -10.605 -6.924 -1.612 1.00 0.28 H new ATOM 0 HB3 SER A 89 -11.978 -5.991 -2.174 1.00 0.28 H new ATOM 0 HG SER A 89 -9.765 -6.886 -3.568 1.00 0.55 H new ATOM 1324 N CYS A 90 -10.075 -2.871 -2.974 1.00 0.22 N ATOM 1325 CA CYS A 90 -10.497 -1.647 -3.643 1.00 0.24 C ATOM 1326 C CYS A 90 -11.250 -1.974 -4.933 1.00 0.27 C ATOM 1327 O CYS A 90 -11.185 -3.098 -5.438 1.00 0.31 O ATOM 1328 CB CYS A 90 -9.283 -0.763 -3.956 1.00 0.25 C ATOM 1329 SG CYS A 90 -8.198 -1.429 -5.239 1.00 0.28 S ATOM 0 H CYS A 90 -9.124 -3.166 -3.195 1.00 0.22 H new ATOM 0 HA CYS A 90 -11.165 -1.105 -2.974 1.00 0.24 H new ATOM 0 HB2 CYS A 90 -9.634 0.221 -4.267 1.00 0.25 H new ATOM 0 HB3 CYS A 90 -8.705 -0.622 -3.043 1.00 0.25 H new ATOM 1334 N THR A 91 -11.945 -0.976 -5.470 1.00 0.30 N ATOM 1335 CA THR A 91 -12.758 -1.137 -6.668 1.00 0.36 C ATOM 1336 C THR A 91 -11.916 -1.278 -7.936 1.00 0.43 C ATOM 1337 O THR A 91 -12.454 -1.352 -9.042 1.00 0.54 O ATOM 1338 CB THR A 91 -13.713 0.053 -6.819 1.00 0.39 C ATOM 1339 OG1 THR A 91 -13.023 1.266 -6.488 1.00 0.43 O ATOM 1340 CG2 THR A 91 -14.925 -0.116 -5.919 1.00 0.38 C ATOM 0 H THR A 91 -11.960 -0.032 -5.085 1.00 0.30 H new ATOM 0 HA THR A 91 -13.323 -2.061 -6.545 1.00 0.36 H new ATOM 0 HB THR A 91 -14.056 0.100 -7.853 1.00 0.39 H new ATOM 0 HG1 THR A 91 -13.633 2.027 -6.586 1.00 0.43 H new ATOM 0 HG21 THR A 91 -15.591 0.739 -6.041 1.00 0.38 H new ATOM 0 HG22 THR A 91 -15.454 -1.030 -6.189 1.00 0.38 H new ATOM 0 HG23 THR A 91 -14.601 -0.178 -4.880 1.00 0.38 H new ATOM 1348 N GLU A 92 -10.603 -1.311 -7.777 1.00 0.43 N ATOM 1349 CA GLU A 92 -9.707 -1.550 -8.895 1.00 0.52 C ATOM 1350 C GLU A 92 -9.465 -3.048 -9.061 1.00 0.51 C ATOM 1351 O GLU A 92 -8.706 -3.476 -9.930 1.00 0.63 O ATOM 1352 CB GLU A 92 -8.375 -0.826 -8.685 1.00 0.56 C ATOM 1353 CG GLU A 92 -8.496 0.690 -8.610 1.00 0.66 C ATOM 1354 CD GLU A 92 -8.951 1.306 -9.916 1.00 1.38 C ATOM 1355 OE1 GLU A 92 -10.144 1.676 -10.020 1.00 2.13 O ATOM 1356 OE2 GLU A 92 -8.129 1.415 -10.848 1.00 1.54 O ATOM 0 H GLU A 92 -10.134 -1.175 -6.882 1.00 0.43 H new ATOM 0 HA GLU A 92 -10.174 -1.160 -9.800 1.00 0.52 H new ATOM 0 HB2 GLU A 92 -7.918 -1.189 -7.765 1.00 0.56 H new ATOM 0 HB3 GLU A 92 -7.700 -1.086 -9.500 1.00 0.56 H new ATOM 0 HG2 GLU A 92 -9.202 0.955 -7.823 1.00 0.66 H new ATOM 0 HG3 GLU A 92 -7.532 1.114 -8.330 1.00 0.66 H new ATOM 1363 N HIS A 93 -10.111 -3.841 -8.213 1.00 0.49 N ATOM 1364 CA HIS A 93 -9.973 -5.289 -8.260 1.00 0.53 C ATOM 1365 C HIS A 93 -11.313 -5.934 -8.579 1.00 0.67 C ATOM 1366 O HIS A 93 -12.153 -6.115 -7.695 1.00 0.85 O ATOM 1367 CB HIS A 93 -9.474 -5.850 -6.925 1.00 0.45 C ATOM 1368 CG HIS A 93 -8.210 -5.240 -6.411 1.00 0.37 C ATOM 1369 ND1 HIS A 93 -7.300 -4.553 -7.178 1.00 0.39 N ATOM 1370 CD2 HIS A 93 -7.729 -5.219 -5.149 1.00 0.33 C ATOM 1371 CE1 HIS A 93 -6.314 -4.140 -6.367 1.00 0.36 C ATOM 1372 NE2 HIS A 93 -6.531 -4.516 -5.121 1.00 0.32 N ATOM 0 H HIS A 93 -10.737 -3.502 -7.483 1.00 0.49 H new ATOM 0 HA HIS A 93 -9.245 -5.518 -9.038 1.00 0.53 H new ATOM 0 HB2 HIS A 93 -10.255 -5.713 -6.177 1.00 0.45 H new ATOM 0 HB3 HIS A 93 -9.322 -6.924 -7.034 1.00 0.45 H new ATOM 0 HD1 HIS A 93 -7.363 -4.387 -8.182 1.00 0.39 H new ATOM 0 HD2 HIS A 93 -8.203 -5.678 -4.294 1.00 0.33 H new ATOM 0 HE1 HIS A 93 -5.454 -3.573 -6.692 1.00 0.36 H new ATOM 1380 N ASP A 94 -11.521 -6.262 -9.835 1.00 0.83 N ATOM 1381 CA ASP A 94 -12.720 -6.976 -10.239 1.00 1.02 C ATOM 1382 C ASP A 94 -12.360 -8.403 -10.594 1.00 1.33 C ATOM 1383 O ASP A 94 -12.687 -9.313 -9.807 1.00 1.92 O ATOM 1384 CB ASP A 94 -13.411 -6.291 -11.420 1.00 1.54 C ATOM 1385 CG ASP A 94 -13.938 -4.918 -11.062 1.00 2.05 C ATOM 1386 OD1 ASP A 94 -15.029 -4.828 -10.459 1.00 2.40 O ATOM 1387 OD2 ASP A 94 -13.263 -3.918 -11.377 1.00 2.65 O ATOM 1388 OXT ASP A 94 -11.715 -8.608 -11.639 1.00 1.91 O ATOM 0 H ASP A 94 -10.878 -6.047 -10.597 1.00 0.83 H new ATOM 0 HA ASP A 94 -13.421 -6.972 -9.404 1.00 1.02 H new ATOM 0 HB2 ASP A 94 -12.707 -6.203 -12.248 1.00 1.54 H new ATOM 0 HB3 ASP A 94 -14.235 -6.915 -11.767 1.00 1.54 H new TER 1393 ASP A 94 HETATM 1394 ZN ZN A 101 6.800 -4.652 -6.877 1.00 0.35 ZN HETATM 1395 ZN ZN A 102 4.367 2.891 4.727 1.00 0.29 ZN HETATM 1396 ZN ZN A 103 -8.817 11.396 -0.954 1.00 0.26 ZN HETATM 1397 ZN ZN A 104 -6.549 -2.704 -4.281 1.00 0.27 ZN