USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 301 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 Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 1.01 K(o=1,f=-0.58) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= -0.491 X(o=-0.49,f=-0.52) USER MOD Single : A 65 LYS NZ :NH3+ -136:sc= 1.18! (180deg=-0.975!) USER MOD Single : A 71 LYS NZ :NH3+ 157:sc= 0.928 (180deg=0.778) USER MOD Single : A 79 THR OG1 : rot -51:sc= -0.492 USER MOD Single : A 80 SER OG : rot 180:sc= -0.0485 USER MOD Single : A 82 ASN : amide:sc= -1.31 K(o=-1.3,f=-11!) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ -122:sc= 1.21 (180deg=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 49 10.750 -6.737 -13.742 1.00 4.14 N ATOM 2 CA TYR A 49 10.131 -5.375 -13.747 1.00 3.83 C ATOM 3 C TYR A 49 10.363 -4.694 -12.389 1.00 3.21 C ATOM 4 O TYR A 49 10.594 -5.351 -11.390 1.00 3.59 O ATOM 5 CB TYR A 49 8.624 -5.495 -14.007 1.00 4.47 C ATOM 6 CG TYR A 49 8.386 -5.969 -15.421 1.00 5.32 C ATOM 7 CD1 TYR A 49 8.508 -5.075 -16.491 1.00 6.14 C ATOM 8 CD2 TYR A 49 8.047 -7.306 -15.663 1.00 5.67 C ATOM 9 CE1 TYR A 49 8.289 -5.518 -17.802 1.00 7.17 C ATOM 10 CE2 TYR A 49 7.828 -7.747 -16.974 1.00 6.75 C ATOM 11 CZ TYR A 49 7.950 -6.852 -18.041 1.00 7.45 C ATOM 12 OH TYR A 49 7.737 -7.289 -19.331 1.00 8.63 O ATOM 0 HA TYR A 49 10.589 -4.776 -14.534 1.00 3.83 H new ATOM 0 HB2 TYR A 49 8.178 -6.194 -13.299 1.00 4.47 H new ATOM 0 HB3 TYR A 49 8.141 -4.531 -13.851 1.00 4.47 H new ATOM 0 HD1 TYR A 49 8.771 -4.044 -16.306 1.00 6.14 H new ATOM 0 HD2 TYR A 49 7.954 -7.997 -14.838 1.00 5.67 H new ATOM 0 HE1 TYR A 49 8.382 -4.828 -18.628 1.00 7.17 H new ATOM 0 HE2 TYR A 49 7.565 -8.778 -17.161 1.00 6.75 H new ATOM 0 HH TYR A 49 7.511 -8.243 -19.320 1.00 8.63 H new ATOM 24 N GLY A 50 10.301 -3.383 -12.349 1.00 2.70 N ATOM 25 CA GLY A 50 10.516 -2.647 -11.061 1.00 2.43 C ATOM 26 C GLY A 50 9.278 -2.782 -10.170 1.00 2.14 C ATOM 27 O GLY A 50 8.543 -1.835 -9.971 1.00 2.79 O ATOM 0 H GLY A 50 10.110 -2.789 -13.156 1.00 2.70 H new ATOM 0 HA2 GLY A 50 11.390 -3.045 -10.546 1.00 2.43 H new ATOM 0 HA3 GLY A 50 10.717 -1.595 -11.263 1.00 2.43 H new ATOM 31 N GLN A 51 9.049 -3.956 -9.633 1.00 1.74 N ATOM 32 CA GLN A 51 7.863 -4.174 -8.744 1.00 1.63 C ATOM 33 C GLN A 51 8.248 -3.894 -7.283 1.00 1.31 C ATOM 34 O GLN A 51 9.309 -4.282 -6.825 1.00 1.69 O ATOM 35 CB GLN A 51 7.396 -5.629 -8.875 1.00 2.04 C ATOM 36 CG GLN A 51 6.130 -5.855 -8.033 1.00 2.04 C ATOM 37 CD GLN A 51 6.194 -7.226 -7.357 1.00 2.88 C ATOM 38 OE1 GLN A 51 5.958 -8.236 -7.984 1.00 3.50 O ATOM 39 NE2 GLN A 51 6.510 -7.308 -6.097 1.00 3.42 N ATOM 0 H GLN A 51 9.636 -4.778 -9.773 1.00 1.74 H new ATOM 0 HA GLN A 51 7.060 -3.498 -9.040 1.00 1.63 H new ATOM 0 HB2 GLN A 51 7.193 -5.861 -9.920 1.00 2.04 H new ATOM 0 HB3 GLN A 51 8.186 -6.304 -8.546 1.00 2.04 H new ATOM 0 HG2 GLN A 51 6.039 -5.072 -7.280 1.00 2.04 H new ATOM 0 HG3 GLN A 51 5.245 -5.793 -8.666 1.00 2.04 H new ATOM 0 HE21 GLN A 51 6.710 -6.461 -5.565 1.00 3.42 H new ATOM 0 HE22 GLN A 51 6.558 -8.219 -5.642 1.00 3.42 H new ATOM 48 N VAL A 52 7.385 -3.235 -6.550 1.00 1.27 N ATOM 49 CA VAL A 52 7.679 -2.937 -5.109 1.00 1.07 C ATOM 50 C VAL A 52 7.698 -4.248 -4.303 1.00 0.87 C ATOM 51 O VAL A 52 7.116 -5.239 -4.716 1.00 0.81 O ATOM 52 CB VAL A 52 6.593 -2.013 -4.539 1.00 1.21 C ATOM 53 CG1 VAL A 52 6.666 -0.651 -5.228 1.00 1.83 C ATOM 54 CG2 VAL A 52 5.210 -2.632 -4.775 1.00 1.44 C ATOM 0 H VAL A 52 6.486 -2.889 -6.886 1.00 1.27 H new ATOM 0 HA VAL A 52 8.650 -2.448 -5.038 1.00 1.07 H new ATOM 0 HB VAL A 52 6.754 -1.888 -3.468 1.00 1.21 H new ATOM 0 HG11 VAL A 52 5.895 0.004 -4.822 1.00 1.83 H new ATOM 0 HG12 VAL A 52 7.646 -0.208 -5.054 1.00 1.83 H new ATOM 0 HG13 VAL A 52 6.509 -0.776 -6.299 1.00 1.83 H new ATOM 0 HG21 VAL A 52 4.442 -1.973 -4.369 1.00 1.44 H new ATOM 0 HG22 VAL A 52 5.047 -2.762 -5.845 1.00 1.44 H new ATOM 0 HG23 VAL A 52 5.156 -3.601 -4.279 1.00 1.44 H new ATOM 64 N PRO A 53 8.352 -4.213 -3.161 1.00 0.82 N ATOM 65 CA PRO A 53 8.452 -5.383 -2.252 1.00 0.70 C ATOM 66 C PRO A 53 7.041 -5.856 -1.862 1.00 0.58 C ATOM 67 O PRO A 53 6.107 -5.075 -1.817 1.00 0.86 O ATOM 68 CB PRO A 53 9.232 -4.895 -1.022 1.00 0.77 C ATOM 69 CG PRO A 53 9.587 -3.412 -1.254 1.00 0.92 C ATOM 70 CD PRO A 53 9.064 -3.018 -2.642 1.00 0.95 C ATOM 0 HA PRO A 53 8.957 -6.228 -2.720 1.00 0.70 H new ATOM 0 HB2 PRO A 53 8.633 -5.009 -0.119 1.00 0.77 H new ATOM 0 HB3 PRO A 53 10.136 -5.488 -0.882 1.00 0.77 H new ATOM 0 HG2 PRO A 53 9.136 -2.786 -0.484 1.00 0.92 H new ATOM 0 HG3 PRO A 53 10.665 -3.263 -1.195 1.00 0.92 H new ATOM 0 HD2 PRO A 53 8.394 -2.161 -2.578 1.00 0.95 H new ATOM 0 HD3 PRO A 53 9.883 -2.734 -3.302 1.00 0.95 H new ATOM 78 N MET A 54 6.872 -7.127 -1.596 1.00 0.55 N ATOM 79 CA MET A 54 5.515 -7.638 -1.228 1.00 0.55 C ATOM 80 C MET A 54 5.129 -7.130 0.171 1.00 0.50 C ATOM 81 O MET A 54 5.861 -7.295 1.131 1.00 0.70 O ATOM 82 CB MET A 54 5.510 -9.173 -1.254 1.00 0.79 C ATOM 83 CG MET A 54 4.275 -9.664 -2.012 1.00 1.38 C ATOM 84 SD MET A 54 4.626 -9.657 -3.787 1.00 1.55 S ATOM 85 CE MET A 54 2.949 -10.026 -4.357 1.00 1.49 C ATOM 0 H MET A 54 7.611 -7.830 -1.617 1.00 0.55 H new ATOM 0 HA MET A 54 4.786 -7.272 -1.951 1.00 0.55 H new ATOM 0 HB2 MET A 54 6.416 -9.543 -1.734 1.00 0.79 H new ATOM 0 HB3 MET A 54 5.506 -9.565 -0.237 1.00 0.79 H new ATOM 0 HG2 MET A 54 4.009 -10.669 -1.686 1.00 1.38 H new ATOM 0 HG3 MET A 54 3.421 -9.022 -1.795 1.00 1.38 H new ATOM 0 HE1 MET A 54 2.936 -10.069 -5.446 1.00 1.49 H new ATOM 0 HE2 MET A 54 2.630 -10.986 -3.952 1.00 1.49 H new ATOM 0 HE3 MET A 54 2.269 -9.245 -4.017 1.00 1.49 H new ATOM 95 N CYS A 55 3.984 -6.503 0.277 1.00 0.45 N ATOM 96 CA CYS A 55 3.515 -5.959 1.590 1.00 0.58 C ATOM 97 C CYS A 55 2.663 -6.998 2.331 1.00 0.60 C ATOM 98 O CYS A 55 2.123 -7.917 1.736 1.00 1.19 O ATOM 99 CB CYS A 55 2.676 -4.704 1.341 1.00 0.78 C ATOM 100 SG CYS A 55 3.160 -3.416 2.515 1.00 1.09 S ATOM 0 H CYS A 55 3.345 -6.343 -0.502 1.00 0.45 H new ATOM 0 HA CYS A 55 4.384 -5.717 2.202 1.00 0.58 H new ATOM 0 HB2 CYS A 55 2.821 -4.353 0.319 1.00 0.78 H new ATOM 0 HB3 CYS A 55 1.616 -4.933 1.452 1.00 0.78 H new ATOM 105 N ASP A 56 2.528 -6.848 3.626 1.00 0.57 N ATOM 106 CA ASP A 56 1.703 -7.807 4.422 1.00 0.53 C ATOM 107 C ASP A 56 0.242 -7.308 4.499 1.00 0.49 C ATOM 108 O ASP A 56 -0.139 -6.354 3.836 1.00 0.52 O ATOM 109 CB ASP A 56 2.297 -7.923 5.834 1.00 0.61 C ATOM 110 CG ASP A 56 2.075 -9.336 6.377 1.00 1.16 C ATOM 111 OD1 ASP A 56 0.927 -9.686 6.603 1.00 1.69 O ATOM 112 OD2 ASP A 56 3.054 -10.040 6.557 1.00 1.73 O ATOM 0 H ASP A 56 2.957 -6.098 4.168 1.00 0.57 H new ATOM 0 HA ASP A 56 1.710 -8.785 3.942 1.00 0.53 H new ATOM 0 HB2 ASP A 56 3.363 -7.697 5.809 1.00 0.61 H new ATOM 0 HB3 ASP A 56 1.831 -7.192 6.495 1.00 0.61 H new ATOM 117 N ALA A 57 -0.577 -7.948 5.304 1.00 0.52 N ATOM 118 CA ALA A 57 -2.009 -7.524 5.434 1.00 0.57 C ATOM 119 C ALA A 57 -2.112 -6.306 6.363 1.00 0.59 C ATOM 120 O ALA A 57 -2.908 -5.410 6.134 1.00 1.25 O ATOM 121 CB ALA A 57 -2.841 -8.677 6.009 1.00 0.71 C ATOM 0 H ALA A 57 -0.313 -8.749 5.878 1.00 0.52 H new ATOM 0 HA ALA A 57 -2.390 -7.258 4.448 1.00 0.57 H new ATOM 0 HB1 ALA A 57 -3.881 -8.364 6.102 1.00 0.71 H new ATOM 0 HB2 ALA A 57 -2.779 -9.538 5.343 1.00 0.71 H new ATOM 0 HB3 ALA A 57 -2.455 -8.950 6.991 1.00 0.71 H new ATOM 127 N GLY A 58 -1.319 -6.263 7.405 1.00 0.59 N ATOM 128 CA GLY A 58 -1.365 -5.099 8.348 1.00 0.62 C ATOM 129 C GLY A 58 -0.128 -4.225 8.144 1.00 0.58 C ATOM 130 O GLY A 58 0.554 -3.878 9.088 1.00 1.09 O ATOM 0 H GLY A 58 -0.640 -6.985 7.645 1.00 0.59 H new ATOM 0 HA2 GLY A 58 -2.268 -4.514 8.176 1.00 0.62 H new ATOM 0 HA3 GLY A 58 -1.406 -5.454 9.378 1.00 0.62 H new ATOM 134 N GLU A 59 0.165 -3.873 6.914 1.00 0.51 N ATOM 135 CA GLU A 59 1.364 -3.024 6.632 1.00 0.42 C ATOM 136 C GLU A 59 0.975 -1.848 5.720 1.00 0.36 C ATOM 137 O GLU A 59 -0.100 -1.822 5.139 1.00 0.45 O ATOM 138 CB GLU A 59 2.431 -3.878 5.934 1.00 0.44 C ATOM 139 CG GLU A 59 3.596 -4.143 6.896 1.00 0.77 C ATOM 140 CD GLU A 59 4.381 -2.850 7.133 1.00 1.06 C ATOM 141 OE1 GLU A 59 5.123 -2.458 6.247 1.00 1.53 O ATOM 142 OE2 GLU A 59 4.223 -2.272 8.195 1.00 1.87 O ATOM 0 H GLU A 59 -0.377 -4.139 6.092 1.00 0.51 H new ATOM 0 HA GLU A 59 1.756 -2.631 7.570 1.00 0.42 H new ATOM 0 HB2 GLU A 59 1.997 -4.822 5.606 1.00 0.44 H new ATOM 0 HB3 GLU A 59 2.793 -3.367 5.042 1.00 0.44 H new ATOM 0 HG2 GLU A 59 3.217 -4.527 7.843 1.00 0.77 H new ATOM 0 HG3 GLU A 59 4.254 -4.907 6.482 1.00 0.77 H new ATOM 149 N GLN A 60 1.848 -0.881 5.581 1.00 0.36 N ATOM 150 CA GLN A 60 1.550 0.292 4.700 1.00 0.37 C ATOM 151 C GLN A 60 1.998 -0.030 3.267 1.00 0.34 C ATOM 152 O GLN A 60 3.178 -0.067 2.971 1.00 0.38 O ATOM 153 CB GLN A 60 2.304 1.521 5.220 1.00 0.43 C ATOM 154 CG GLN A 60 1.480 2.785 4.948 1.00 0.53 C ATOM 155 CD GLN A 60 2.126 3.985 5.649 1.00 0.81 C ATOM 156 OE1 GLN A 60 2.507 3.905 6.797 1.00 1.43 O ATOM 157 NE2 GLN A 60 2.262 5.107 5.007 1.00 0.95 N ATOM 0 H GLN A 60 2.758 -0.853 6.041 1.00 0.36 H new ATOM 0 HA GLN A 60 0.480 0.500 4.706 1.00 0.37 H new ATOM 0 HB2 GLN A 60 2.491 1.420 6.289 1.00 0.43 H new ATOM 0 HB3 GLN A 60 3.276 1.597 4.732 1.00 0.43 H new ATOM 0 HG2 GLN A 60 1.420 2.968 3.875 1.00 0.53 H new ATOM 0 HG3 GLN A 60 0.459 2.649 5.306 1.00 0.53 H new ATOM 0 HE21 GLN A 60 1.944 5.183 4.041 1.00 0.95 H new ATOM 0 HE22 GLN A 60 2.686 5.911 5.469 1.00 0.95 H new ATOM 166 N CYS A 61 1.065 -0.273 2.376 1.00 0.33 N ATOM 167 CA CYS A 61 1.450 -0.607 0.962 1.00 0.35 C ATOM 168 C CYS A 61 1.570 0.664 0.107 1.00 0.33 C ATOM 169 O CYS A 61 2.128 0.633 -0.979 1.00 0.33 O ATOM 170 CB CYS A 61 0.403 -1.556 0.351 1.00 0.44 C ATOM 171 SG CYS A 61 -0.342 -0.811 -1.127 1.00 0.49 S ATOM 0 H CYS A 61 0.062 -0.255 2.562 1.00 0.33 H new ATOM 0 HA CYS A 61 2.423 -1.098 0.976 1.00 0.35 H new ATOM 0 HB2 CYS A 61 0.871 -2.505 0.091 1.00 0.44 H new ATOM 0 HB3 CYS A 61 -0.372 -1.774 1.086 1.00 0.44 H new ATOM 176 N ALA A 62 1.062 1.777 0.578 1.00 0.33 N ATOM 177 CA ALA A 62 1.148 3.038 -0.219 1.00 0.34 C ATOM 178 C ALA A 62 0.818 4.254 0.661 1.00 0.38 C ATOM 179 O ALA A 62 0.019 4.172 1.576 1.00 0.45 O ATOM 180 CB ALA A 62 0.146 2.962 -1.377 1.00 0.35 C ATOM 0 H ALA A 62 0.592 1.865 1.479 1.00 0.33 H new ATOM 0 HA ALA A 62 2.162 3.150 -0.603 1.00 0.34 H new ATOM 0 HB1 ALA A 62 0.200 3.878 -1.966 1.00 0.35 H new ATOM 0 HB2 ALA A 62 0.386 2.108 -2.011 1.00 0.35 H new ATOM 0 HB3 ALA A 62 -0.862 2.846 -0.979 1.00 0.35 H new ATOM 186 N VAL A 63 1.423 5.380 0.376 1.00 0.39 N ATOM 187 CA VAL A 63 1.145 6.613 1.177 1.00 0.42 C ATOM 188 C VAL A 63 0.041 7.436 0.489 1.00 0.26 C ATOM 189 O VAL A 63 0.041 7.617 -0.721 1.00 0.50 O ATOM 190 CB VAL A 63 2.422 7.458 1.314 1.00 0.58 C ATOM 191 CG1 VAL A 63 3.517 6.633 1.994 1.00 0.99 C ATOM 192 CG2 VAL A 63 2.913 7.899 -0.068 1.00 0.59 C ATOM 0 H VAL A 63 2.099 5.499 -0.378 1.00 0.39 H new ATOM 0 HA VAL A 63 0.811 6.323 2.173 1.00 0.42 H new ATOM 0 HB VAL A 63 2.196 8.338 1.916 1.00 0.58 H new ATOM 0 HG11 VAL A 63 4.420 7.235 2.089 1.00 0.99 H new ATOM 0 HG12 VAL A 63 3.180 6.326 2.984 1.00 0.99 H new ATOM 0 HG13 VAL A 63 3.732 5.749 1.394 1.00 0.99 H new ATOM 0 HG21 VAL A 63 3.818 8.497 0.041 1.00 0.59 H new ATOM 0 HG22 VAL A 63 3.130 7.020 -0.675 1.00 0.59 H new ATOM 0 HG23 VAL A 63 2.141 8.495 -0.555 1.00 0.59 H new ATOM 202 N ARG A 64 -0.899 7.927 1.261 1.00 0.45 N ATOM 203 CA ARG A 64 -2.021 8.737 0.694 1.00 0.39 C ATOM 204 C ARG A 64 -1.743 10.233 0.945 1.00 0.39 C ATOM 205 O ARG A 64 -1.891 10.727 2.050 1.00 0.59 O ATOM 206 CB ARG A 64 -3.333 8.294 1.371 1.00 0.61 C ATOM 207 CG ARG A 64 -4.410 9.381 1.242 1.00 1.33 C ATOM 208 CD ARG A 64 -5.694 8.948 1.969 1.00 1.68 C ATOM 209 NE ARG A 64 -5.372 7.962 3.052 1.00 2.30 N ATOM 210 CZ ARG A 64 -5.204 8.364 4.282 1.00 2.84 C ATOM 211 NH1 ARG A 64 -4.423 9.368 4.542 1.00 3.58 N ATOM 212 NH2 ARG A 64 -5.810 7.755 5.249 1.00 3.11 N ATOM 0 H ARG A 64 -0.936 7.799 2.272 1.00 0.45 H new ATOM 0 HA ARG A 64 -2.108 8.582 -0.381 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -3.688 7.369 0.916 1.00 0.61 H new ATOM 0 HB3 ARG A 64 -3.150 8.081 2.424 1.00 0.61 H new ATOM 0 HG2 ARG A 64 -4.044 10.317 1.663 1.00 1.33 H new ATOM 0 HG3 ARG A 64 -4.625 9.567 0.190 1.00 1.33 H new ATOM 0 HD2 ARG A 64 -6.189 9.820 2.397 1.00 1.68 H new ATOM 0 HD3 ARG A 64 -6.390 8.503 1.258 1.00 1.68 H new ATOM 0 HE ARG A 64 -5.284 6.971 2.826 1.00 2.30 H new ATOM 0 HH11 ARG A 64 -3.937 9.846 3.783 1.00 3.58 H new ATOM 0 HH12 ARG A 64 -4.295 9.678 5.505 1.00 3.58 H new ATOM 0 HH21 ARG A 64 -6.419 6.961 5.050 1.00 3.11 H new ATOM 0 HH22 ARG A 64 -5.679 8.069 6.211 1.00 3.11 H new ATOM 226 N LYS A 65 -1.324 10.946 -0.079 1.00 0.48 N ATOM 227 CA LYS A 65 -1.013 12.406 0.081 1.00 0.63 C ATOM 228 C LYS A 65 -0.984 13.102 -1.295 1.00 0.86 C ATOM 229 O LYS A 65 -0.068 12.917 -2.083 1.00 1.70 O ATOM 230 CB LYS A 65 0.351 12.576 0.780 1.00 0.76 C ATOM 231 CG LYS A 65 1.340 11.498 0.306 1.00 0.86 C ATOM 232 CD LYS A 65 2.360 12.112 -0.660 1.00 1.05 C ATOM 233 CE LYS A 65 2.557 11.182 -1.864 1.00 1.83 C ATOM 234 NZ LYS A 65 1.753 11.677 -3.021 1.00 2.47 N ATOM 0 H LYS A 65 -1.184 10.578 -1.020 1.00 0.48 H new ATOM 0 HA LYS A 65 -1.791 12.865 0.691 1.00 0.63 H new ATOM 0 HB2 LYS A 65 0.754 13.566 0.567 1.00 0.76 H new ATOM 0 HB3 LYS A 65 0.223 12.510 1.860 1.00 0.76 H new ATOM 0 HG2 LYS A 65 1.854 11.062 1.163 1.00 0.86 H new ATOM 0 HG3 LYS A 65 0.801 10.689 -0.187 1.00 0.86 H new ATOM 0 HD2 LYS A 65 2.014 13.090 -0.996 1.00 1.05 H new ATOM 0 HD3 LYS A 65 3.310 12.268 -0.150 1.00 1.05 H new ATOM 0 HE2 LYS A 65 3.612 11.140 -2.134 1.00 1.83 H new ATOM 0 HE3 LYS A 65 2.253 10.168 -1.605 1.00 1.83 H new ATOM 0 HZ1 LYS A 65 1.270 10.876 -3.476 1.00 2.47 H new ATOM 0 HZ2 LYS A 65 1.046 12.362 -2.685 1.00 2.47 H new ATOM 0 HZ3 LYS A 65 2.382 12.139 -3.709 1.00 2.47 H new ATOM 248 N GLY A 66 -1.983 13.903 -1.589 1.00 1.04 N ATOM 249 CA GLY A 66 -2.029 14.619 -2.907 1.00 1.27 C ATOM 250 C GLY A 66 -2.574 13.690 -4.004 1.00 1.25 C ATOM 251 O GLY A 66 -2.900 12.541 -3.757 1.00 1.76 O ATOM 0 H GLY A 66 -2.772 14.092 -0.970 1.00 1.04 H new ATOM 0 HA2 GLY A 66 -2.660 15.504 -2.825 1.00 1.27 H new ATOM 0 HA3 GLY A 66 -1.030 14.963 -3.176 1.00 1.27 H new ATOM 255 N ALA A 67 -2.668 14.180 -5.219 1.00 1.22 N ATOM 256 CA ALA A 67 -3.190 13.335 -6.346 1.00 1.42 C ATOM 257 C ALA A 67 -2.083 12.389 -6.858 1.00 0.91 C ATOM 258 O ALA A 67 -1.793 12.325 -8.045 1.00 1.34 O ATOM 259 CB ALA A 67 -3.673 14.254 -7.479 1.00 2.07 C ATOM 0 H ALA A 67 -2.406 15.130 -5.480 1.00 1.22 H new ATOM 0 HA ALA A 67 -4.023 12.727 -5.992 1.00 1.42 H new ATOM 0 HB1 ALA A 67 -4.054 13.648 -8.301 1.00 2.07 H new ATOM 0 HB2 ALA A 67 -4.467 14.902 -7.108 1.00 2.07 H new ATOM 0 HB3 ALA A 67 -2.842 14.864 -7.832 1.00 2.07 H new ATOM 265 N ARG A 68 -1.472 11.644 -5.967 1.00 0.53 N ATOM 266 CA ARG A 68 -0.391 10.692 -6.375 1.00 0.80 C ATOM 267 C ARG A 68 -0.131 9.702 -5.232 1.00 0.71 C ATOM 268 O ARG A 68 0.549 10.016 -4.264 1.00 1.00 O ATOM 269 CB ARG A 68 0.895 11.474 -6.689 1.00 1.38 C ATOM 270 CG ARG A 68 1.135 11.511 -8.204 1.00 1.89 C ATOM 271 CD ARG A 68 1.158 10.085 -8.770 1.00 2.64 C ATOM 272 NE ARG A 68 -0.126 9.807 -9.490 1.00 3.11 N ATOM 273 CZ ARG A 68 -0.488 10.542 -10.499 1.00 3.73 C ATOM 274 NH1 ARG A 68 -0.106 10.227 -11.696 1.00 4.43 N ATOM 275 NH2 ARG A 68 -1.227 11.588 -10.306 1.00 3.93 N ATOM 0 H ARG A 68 -1.678 11.655 -4.968 1.00 0.53 H new ATOM 0 HA ARG A 68 -0.702 10.145 -7.265 1.00 0.80 H new ATOM 0 HB2 ARG A 68 0.816 12.489 -6.301 1.00 1.38 H new ATOM 0 HB3 ARG A 68 1.744 11.007 -6.190 1.00 1.38 H new ATOM 0 HG2 ARG A 68 0.350 12.091 -8.690 1.00 1.89 H new ATOM 0 HG3 ARG A 68 2.080 12.011 -8.418 1.00 1.89 H new ATOM 0 HD2 ARG A 68 2.001 9.967 -9.451 1.00 2.64 H new ATOM 0 HD3 ARG A 68 1.297 9.365 -7.963 1.00 2.64 H new ATOM 0 HE ARG A 68 -0.720 9.036 -9.186 1.00 3.11 H new ATOM 0 HH11 ARG A 68 0.478 9.404 -11.845 1.00 4.43 H new ATOM 0 HH12 ARG A 68 -0.389 10.802 -12.489 1.00 4.43 H new ATOM 0 HH21 ARG A 68 -1.525 11.835 -9.362 1.00 3.93 H new ATOM 0 HH22 ARG A 68 -1.511 12.165 -11.098 1.00 3.93 H new ATOM 289 N ILE A 69 -0.672 8.514 -5.332 1.00 0.51 N ATOM 290 CA ILE A 69 -0.469 7.498 -4.254 1.00 0.43 C ATOM 291 C ILE A 69 0.979 6.989 -4.292 1.00 0.46 C ATOM 292 O ILE A 69 1.463 6.539 -5.316 1.00 0.60 O ATOM 293 CB ILE A 69 -1.440 6.325 -4.462 1.00 0.47 C ATOM 294 CG1 ILE A 69 -2.888 6.841 -4.489 1.00 0.50 C ATOM 295 CG2 ILE A 69 -1.282 5.321 -3.320 1.00 0.49 C ATOM 296 CD1 ILE A 69 -3.248 7.484 -3.146 1.00 0.52 C ATOM 0 H ILE A 69 -1.247 8.203 -6.115 1.00 0.51 H new ATOM 0 HA ILE A 69 -0.662 7.955 -3.284 1.00 0.43 H new ATOM 0 HB ILE A 69 -1.213 5.840 -5.411 1.00 0.47 H new ATOM 0 HG12 ILE A 69 -3.007 7.569 -5.292 1.00 0.50 H new ATOM 0 HG13 ILE A 69 -3.571 6.018 -4.701 1.00 0.50 H new ATOM 0 HG21 ILE A 69 -1.971 4.490 -3.469 1.00 0.49 H new ATOM 0 HG22 ILE A 69 -0.259 4.946 -3.304 1.00 0.49 H new ATOM 0 HG23 ILE A 69 -1.503 5.811 -2.372 1.00 0.49 H new ATOM 0 HD11 ILE A 69 -4.276 7.845 -3.179 1.00 0.52 H new ATOM 0 HD12 ILE A 69 -3.148 6.745 -2.351 1.00 0.52 H new ATOM 0 HD13 ILE A 69 -2.576 8.320 -2.951 1.00 0.52 H new ATOM 308 N GLY A 70 1.669 7.056 -3.178 1.00 0.44 N ATOM 309 CA GLY A 70 3.089 6.578 -3.132 1.00 0.52 C ATOM 310 C GLY A 70 3.112 5.089 -2.795 1.00 0.56 C ATOM 311 O GLY A 70 3.012 4.712 -1.644 1.00 1.02 O ATOM 0 H GLY A 70 1.309 7.422 -2.296 1.00 0.44 H new ATOM 0 HA2 GLY A 70 3.574 6.752 -4.092 1.00 0.52 H new ATOM 0 HA3 GLY A 70 3.650 7.140 -2.385 1.00 0.52 H new ATOM 315 N LYS A 71 3.237 4.247 -3.790 1.00 0.40 N ATOM 316 CA LYS A 71 3.261 2.769 -3.539 1.00 0.38 C ATOM 317 C LYS A 71 4.519 2.383 -2.746 1.00 0.36 C ATOM 318 O LYS A 71 5.618 2.804 -3.062 1.00 0.45 O ATOM 319 CB LYS A 71 3.248 2.022 -4.878 1.00 0.50 C ATOM 320 CG LYS A 71 3.114 0.514 -4.630 1.00 0.69 C ATOM 321 CD LYS A 71 1.964 -0.043 -5.474 1.00 1.07 C ATOM 322 CE LYS A 71 1.765 -1.527 -5.155 1.00 0.98 C ATOM 323 NZ LYS A 71 1.176 -2.216 -6.342 1.00 1.81 N ATOM 0 H LYS A 71 3.324 4.518 -4.769 1.00 0.40 H new ATOM 0 HA LYS A 71 2.381 2.495 -2.958 1.00 0.38 H new ATOM 0 HB2 LYS A 71 2.420 2.374 -5.493 1.00 0.50 H new ATOM 0 HB3 LYS A 71 4.165 2.229 -5.429 1.00 0.50 H new ATOM 0 HG2 LYS A 71 4.045 0.009 -4.886 1.00 0.69 H new ATOM 0 HG3 LYS A 71 2.929 0.324 -3.573 1.00 0.69 H new ATOM 0 HD2 LYS A 71 1.047 0.510 -5.268 1.00 1.07 H new ATOM 0 HD3 LYS A 71 2.182 0.085 -6.534 1.00 1.07 H new ATOM 0 HE2 LYS A 71 2.719 -1.984 -4.892 1.00 0.98 H new ATOM 0 HE3 LYS A 71 1.108 -1.640 -4.292 1.00 0.98 H new ATOM 0 HZ1 LYS A 71 1.392 -3.232 -6.296 1.00 1.81 H new ATOM 0 HZ2 LYS A 71 0.145 -2.081 -6.345 1.00 1.81 H new ATOM 0 HZ3 LYS A 71 1.580 -1.815 -7.212 1.00 1.81 H new ATOM 337 N LEU A 72 4.358 1.575 -1.726 1.00 0.34 N ATOM 338 CA LEU A 72 5.535 1.139 -0.906 1.00 0.38 C ATOM 339 C LEU A 72 5.772 -0.362 -1.124 1.00 0.38 C ATOM 340 O LEU A 72 6.868 -0.789 -1.440 1.00 0.61 O ATOM 341 CB LEU A 72 5.268 1.403 0.587 1.00 0.42 C ATOM 342 CG LEU A 72 4.461 2.695 0.765 1.00 0.39 C ATOM 343 CD1 LEU A 72 4.045 2.841 2.227 1.00 0.59 C ATOM 344 CD2 LEU A 72 5.316 3.897 0.370 1.00 0.59 C ATOM 0 H LEU A 72 3.460 1.197 -1.424 1.00 0.34 H new ATOM 0 HA LEU A 72 6.415 1.703 -1.214 1.00 0.38 H new ATOM 0 HB2 LEU A 72 4.723 0.564 1.020 1.00 0.42 H new ATOM 0 HB3 LEU A 72 6.213 1.480 1.124 1.00 0.42 H new ATOM 0 HG LEU A 72 3.576 2.651 0.131 1.00 0.39 H new ATOM 0 HD11 LEU A 72 3.472 3.760 2.352 1.00 0.59 H new ATOM 0 HD12 LEU A 72 3.432 1.988 2.518 1.00 0.59 H new ATOM 0 HD13 LEU A 72 4.934 2.880 2.856 1.00 0.59 H new ATOM 0 HD21 LEU A 72 4.738 4.812 0.498 1.00 0.59 H new ATOM 0 HD22 LEU A 72 6.203 3.936 1.002 1.00 0.59 H new ATOM 0 HD23 LEU A 72 5.618 3.802 -0.673 1.00 0.59 H new ATOM 356 N CYS A 73 4.747 -1.161 -0.961 1.00 0.42 N ATOM 357 CA CYS A 73 4.886 -2.639 -1.156 1.00 0.41 C ATOM 358 C CYS A 73 3.594 -3.194 -1.766 1.00 0.39 C ATOM 359 O CYS A 73 2.510 -2.701 -1.502 1.00 0.57 O ATOM 360 CB CYS A 73 5.160 -3.314 0.195 1.00 0.48 C ATOM 361 SG CYS A 73 4.519 -2.275 1.537 1.00 0.97 S ATOM 0 H CYS A 73 3.811 -0.851 -0.699 1.00 0.42 H new ATOM 0 HA CYS A 73 5.719 -2.843 -1.829 1.00 0.41 H new ATOM 0 HB2 CYS A 73 4.688 -4.296 0.225 1.00 0.48 H new ATOM 0 HB3 CYS A 73 6.231 -3.472 0.323 1.00 0.48 H new ATOM 366 N ASP A 74 3.695 -4.212 -2.583 1.00 0.34 N ATOM 367 CA ASP A 74 2.472 -4.792 -3.219 1.00 0.42 C ATOM 368 C ASP A 74 1.627 -5.528 -2.170 1.00 0.42 C ATOM 369 O ASP A 74 2.145 -6.194 -1.295 1.00 0.88 O ATOM 370 CB ASP A 74 2.884 -5.753 -4.342 1.00 0.52 C ATOM 371 CG ASP A 74 2.639 -5.086 -5.699 1.00 0.93 C ATOM 372 OD1 ASP A 74 1.521 -4.635 -5.928 1.00 1.32 O ATOM 373 OD2 ASP A 74 3.569 -5.018 -6.479 1.00 1.43 O ATOM 0 H ASP A 74 4.572 -4.667 -2.837 1.00 0.34 H new ATOM 0 HA ASP A 74 1.871 -3.987 -3.642 1.00 0.42 H new ATOM 0 HB2 ASP A 74 3.936 -6.019 -4.240 1.00 0.52 H new ATOM 0 HB3 ASP A 74 2.313 -6.679 -4.271 1.00 0.52 H new ATOM 378 N CYS A 75 0.325 -5.403 -2.249 1.00 0.54 N ATOM 379 CA CYS A 75 -0.558 -6.087 -1.251 1.00 0.58 C ATOM 380 C CYS A 75 -0.573 -7.602 -1.500 1.00 0.54 C ATOM 381 O CYS A 75 -0.451 -8.046 -2.628 1.00 0.54 O ATOM 382 CB CYS A 75 -1.983 -5.539 -1.360 1.00 0.76 C ATOM 383 SG CYS A 75 -2.060 -3.929 -0.537 1.00 0.85 S ATOM 0 H CYS A 75 -0.165 -4.859 -2.959 1.00 0.54 H new ATOM 0 HA CYS A 75 -0.168 -5.896 -0.251 1.00 0.58 H new ATOM 0 HB2 CYS A 75 -2.269 -5.441 -2.407 1.00 0.76 H new ATOM 0 HB3 CYS A 75 -2.689 -6.231 -0.900 1.00 0.76 H new ATOM 388 N PRO A 76 -0.730 -8.349 -0.429 1.00 0.56 N ATOM 389 CA PRO A 76 -0.776 -9.834 -0.462 1.00 0.58 C ATOM 390 C PRO A 76 -1.845 -10.327 -1.453 1.00 0.51 C ATOM 391 O PRO A 76 -2.949 -9.800 -1.509 1.00 0.51 O ATOM 392 CB PRO A 76 -1.111 -10.276 0.969 1.00 0.64 C ATOM 393 CG PRO A 76 -1.240 -9.004 1.831 1.00 0.68 C ATOM 394 CD PRO A 76 -0.884 -7.806 0.945 1.00 0.63 C ATOM 0 HA PRO A 76 0.173 -10.254 -0.796 1.00 0.58 H new ATOM 0 HB2 PRO A 76 -2.040 -10.846 0.986 1.00 0.64 H new ATOM 0 HB3 PRO A 76 -0.330 -10.927 1.362 1.00 0.64 H new ATOM 0 HG2 PRO A 76 -2.254 -8.906 2.219 1.00 0.68 H new ATOM 0 HG3 PRO A 76 -0.573 -9.055 2.692 1.00 0.68 H new ATOM 0 HD2 PRO A 76 -1.666 -7.048 0.980 1.00 0.63 H new ATOM 0 HD3 PRO A 76 0.037 -7.330 1.283 1.00 0.63 H new ATOM 402 N ARG A 77 -1.507 -11.330 -2.237 1.00 0.53 N ATOM 403 CA ARG A 77 -2.460 -11.891 -3.253 1.00 0.54 C ATOM 404 C ARG A 77 -3.880 -11.994 -2.674 1.00 0.49 C ATOM 405 O ARG A 77 -4.121 -12.682 -1.695 1.00 0.53 O ATOM 406 CB ARG A 77 -1.974 -13.281 -3.705 1.00 0.62 C ATOM 407 CG ARG A 77 -1.582 -14.135 -2.491 1.00 0.63 C ATOM 408 CD ARG A 77 -2.566 -15.294 -2.332 1.00 1.01 C ATOM 409 NE ARG A 77 -2.628 -15.678 -0.891 1.00 1.51 N ATOM 410 CZ ARG A 77 -3.760 -15.668 -0.254 1.00 2.29 C ATOM 411 NH1 ARG A 77 -4.493 -14.600 -0.246 1.00 2.68 N ATOM 412 NH2 ARG A 77 -4.156 -16.732 0.365 1.00 3.18 N ATOM 0 H ARG A 77 -0.597 -11.789 -2.214 1.00 0.53 H new ATOM 0 HA ARG A 77 -2.490 -11.219 -4.110 1.00 0.54 H new ATOM 0 HB2 ARG A 77 -2.760 -13.781 -4.270 1.00 0.62 H new ATOM 0 HB3 ARG A 77 -1.119 -13.174 -4.373 1.00 0.62 H new ATOM 0 HG2 ARG A 77 -0.570 -14.520 -2.618 1.00 0.63 H new ATOM 0 HG3 ARG A 77 -1.579 -13.522 -1.590 1.00 0.63 H new ATOM 0 HD2 ARG A 77 -3.554 -15.002 -2.688 1.00 1.01 H new ATOM 0 HD3 ARG A 77 -2.249 -16.144 -2.936 1.00 1.01 H new ATOM 0 HE ARG A 77 -1.775 -15.950 -0.403 1.00 1.51 H new ATOM 0 HH11 ARG A 77 -4.182 -13.764 -0.741 1.00 2.68 H new ATOM 0 HH12 ARG A 77 -5.381 -14.595 0.255 1.00 2.68 H new ATOM 0 HH21 ARG A 77 -3.580 -17.574 0.352 1.00 3.18 H new ATOM 0 HH22 ARG A 77 -5.044 -16.729 0.867 1.00 3.18 H new ATOM 426 N GLY A 78 -4.817 -11.297 -3.277 1.00 0.55 N ATOM 427 CA GLY A 78 -6.230 -11.322 -2.783 1.00 0.62 C ATOM 428 C GLY A 78 -6.581 -9.990 -2.106 1.00 0.55 C ATOM 429 O GLY A 78 -7.737 -9.624 -2.026 1.00 0.60 O ATOM 0 H GLY A 78 -4.660 -10.709 -4.095 1.00 0.55 H new ATOM 0 HA2 GLY A 78 -6.910 -11.505 -3.615 1.00 0.62 H new ATOM 0 HA3 GLY A 78 -6.361 -12.142 -2.077 1.00 0.62 H new ATOM 433 N THR A 79 -5.597 -9.269 -1.612 1.00 0.49 N ATOM 434 CA THR A 79 -5.881 -7.963 -0.928 1.00 0.47 C ATOM 435 C THR A 79 -5.363 -6.786 -1.768 1.00 0.61 C ATOM 436 O THR A 79 -4.399 -6.905 -2.506 1.00 1.16 O ATOM 437 CB THR A 79 -5.205 -7.941 0.454 1.00 0.55 C ATOM 438 OG1 THR A 79 -3.795 -7.799 0.308 1.00 0.71 O ATOM 439 CG2 THR A 79 -5.512 -9.243 1.197 1.00 0.59 C ATOM 0 H THR A 79 -4.611 -9.529 -1.653 1.00 0.49 H new ATOM 0 HA THR A 79 -6.960 -7.863 -0.811 1.00 0.47 H new ATOM 0 HB THR A 79 -5.591 -7.095 1.023 1.00 0.55 H new ATOM 0 HG1 THR A 79 -3.463 -8.467 -0.327 1.00 0.71 H new ATOM 0 HG21 THR A 79 -5.032 -9.225 2.176 1.00 0.59 H new ATOM 0 HG22 THR A 79 -6.590 -9.344 1.323 1.00 0.59 H new ATOM 0 HG23 THR A 79 -5.133 -10.088 0.622 1.00 0.59 H new ATOM 447 N SER A 80 -5.997 -5.649 -1.647 1.00 0.38 N ATOM 448 CA SER A 80 -5.569 -4.439 -2.414 1.00 0.46 C ATOM 449 C SER A 80 -5.105 -3.349 -1.436 1.00 0.52 C ATOM 450 O SER A 80 -5.026 -3.564 -0.242 1.00 1.46 O ATOM 451 CB SER A 80 -6.756 -3.920 -3.231 1.00 0.57 C ATOM 452 OG SER A 80 -6.355 -2.769 -3.973 1.00 1.39 O ATOM 0 H SER A 80 -6.805 -5.505 -1.041 1.00 0.38 H new ATOM 0 HA SER A 80 -4.747 -4.698 -3.081 1.00 0.46 H new ATOM 0 HB2 SER A 80 -7.113 -4.696 -3.908 1.00 0.57 H new ATOM 0 HB3 SER A 80 -7.585 -3.669 -2.569 1.00 0.57 H new ATOM 0 HG SER A 80 -7.114 -2.437 -4.497 1.00 1.39 H new ATOM 458 N CYS A 81 -4.825 -2.173 -1.933 1.00 0.58 N ATOM 459 CA CYS A 81 -4.391 -1.057 -1.043 1.00 0.43 C ATOM 460 C CYS A 81 -5.592 -0.147 -0.804 1.00 0.41 C ATOM 461 O CYS A 81 -5.978 0.629 -1.657 1.00 0.52 O ATOM 462 CB CYS A 81 -3.253 -0.269 -1.699 1.00 0.54 C ATOM 463 SG CYS A 81 -2.001 0.121 -0.451 1.00 0.98 S ATOM 0 H CYS A 81 -4.879 -1.937 -2.924 1.00 0.58 H new ATOM 0 HA CYS A 81 -4.025 -1.453 -0.096 1.00 0.43 H new ATOM 0 HB2 CYS A 81 -2.810 -0.852 -2.506 1.00 0.54 H new ATOM 0 HB3 CYS A 81 -3.639 0.649 -2.143 1.00 0.54 H new ATOM 468 N ASN A 82 -6.196 -0.266 0.350 1.00 0.37 N ATOM 469 CA ASN A 82 -7.404 0.551 0.689 1.00 0.50 C ATOM 470 C ASN A 82 -7.195 2.047 0.369 1.00 0.46 C ATOM 471 O ASN A 82 -8.145 2.748 0.075 1.00 0.44 O ATOM 472 CB ASN A 82 -7.702 0.365 2.174 1.00 0.60 C ATOM 473 CG ASN A 82 -9.029 1.037 2.525 1.00 0.87 C ATOM 474 OD1 ASN A 82 -9.068 2.216 2.800 1.00 1.57 O ATOM 475 ND2 ASN A 82 -10.123 0.335 2.525 1.00 1.30 N ATOM 0 H ASN A 82 -5.899 -0.906 1.086 1.00 0.37 H new ATOM 0 HA ASN A 82 -8.244 0.212 0.082 1.00 0.50 H new ATOM 0 HB2 ASN A 82 -7.747 -0.697 2.415 1.00 0.60 H new ATOM 0 HB3 ASN A 82 -6.898 0.794 2.772 1.00 0.60 H new ATOM 0 HD21 ASN A 82 -11.013 0.777 2.756 1.00 1.30 H new ATOM 0 HD22 ASN A 82 -10.092 -0.658 2.294 1.00 1.30 H new ATOM 482 N SER A 83 -5.972 2.540 0.420 1.00 0.52 N ATOM 483 CA SER A 83 -5.709 3.992 0.113 1.00 0.53 C ATOM 484 C SER A 83 -6.271 4.881 1.232 1.00 0.56 C ATOM 485 O SER A 83 -5.548 5.649 1.848 1.00 0.64 O ATOM 486 CB SER A 83 -6.355 4.370 -1.225 1.00 0.61 C ATOM 487 OG SER A 83 -5.550 5.350 -1.867 1.00 1.33 O ATOM 0 H SER A 83 -5.143 1.997 0.662 1.00 0.52 H new ATOM 0 HA SER A 83 -4.632 4.146 0.046 1.00 0.53 H new ATOM 0 HB2 SER A 83 -6.452 3.488 -1.859 1.00 0.61 H new ATOM 0 HB3 SER A 83 -7.361 4.757 -1.061 1.00 0.61 H new ATOM 0 HG SER A 83 -5.956 5.596 -2.725 1.00 1.33 H new ATOM 493 N PHE A 84 -7.549 4.772 1.519 1.00 0.57 N ATOM 494 CA PHE A 84 -8.148 5.599 2.614 1.00 0.61 C ATOM 495 C PHE A 84 -7.585 5.108 3.953 1.00 0.56 C ATOM 496 O PHE A 84 -7.210 5.895 4.801 1.00 0.56 O ATOM 497 CB PHE A 84 -9.678 5.454 2.614 1.00 0.73 C ATOM 498 CG PHE A 84 -10.229 5.695 1.223 1.00 0.80 C ATOM 499 CD1 PHE A 84 -10.226 6.985 0.676 1.00 1.36 C ATOM 500 CD2 PHE A 84 -10.743 4.623 0.481 1.00 1.18 C ATOM 501 CE1 PHE A 84 -10.737 7.203 -0.609 1.00 1.59 C ATOM 502 CE2 PHE A 84 -11.253 4.842 -0.804 1.00 1.28 C ATOM 503 CZ PHE A 84 -11.249 6.132 -1.350 1.00 1.25 C ATOM 0 H PHE A 84 -8.200 4.148 1.043 1.00 0.57 H new ATOM 0 HA PHE A 84 -7.900 6.649 2.460 1.00 0.61 H new ATOM 0 HB2 PHE A 84 -9.956 4.457 2.955 1.00 0.73 H new ATOM 0 HB3 PHE A 84 -10.117 6.164 3.315 1.00 0.73 H new ATOM 0 HD1 PHE A 84 -9.829 7.812 1.246 1.00 1.36 H new ATOM 0 HD2 PHE A 84 -10.746 3.628 0.901 1.00 1.18 H new ATOM 0 HE1 PHE A 84 -10.736 8.198 -1.029 1.00 1.59 H new ATOM 0 HE2 PHE A 84 -11.650 4.016 -1.375 1.00 1.28 H new ATOM 0 HZ PHE A 84 -11.641 6.300 -2.342 1.00 1.25 H new ATOM 513 N LEU A 85 -7.507 3.813 4.135 1.00 0.54 N ATOM 514 CA LEU A 85 -6.948 3.248 5.405 1.00 0.54 C ATOM 515 C LEU A 85 -5.430 3.020 5.257 1.00 0.41 C ATOM 516 O LEU A 85 -4.740 2.770 6.228 1.00 0.41 O ATOM 517 CB LEU A 85 -7.639 1.913 5.707 1.00 0.65 C ATOM 518 CG LEU A 85 -8.925 2.156 6.502 1.00 0.85 C ATOM 519 CD1 LEU A 85 -9.997 2.763 5.593 1.00 1.83 C ATOM 520 CD2 LEU A 85 -9.433 0.826 7.047 1.00 1.44 C ATOM 0 H LEU A 85 -7.809 3.117 3.453 1.00 0.54 H new ATOM 0 HA LEU A 85 -7.123 3.949 6.221 1.00 0.54 H new ATOM 0 HB2 LEU A 85 -7.870 1.395 4.776 1.00 0.65 H new ATOM 0 HB3 LEU A 85 -6.968 1.267 6.273 1.00 0.65 H new ATOM 0 HG LEU A 85 -8.715 2.844 7.321 1.00 0.85 H new ATOM 0 HD11 LEU A 85 -10.908 2.932 6.167 1.00 1.83 H new ATOM 0 HD12 LEU A 85 -9.640 3.711 5.192 1.00 1.83 H new ATOM 0 HD13 LEU A 85 -10.208 2.078 4.772 1.00 1.83 H new ATOM 0 HD21 LEU A 85 -10.349 0.991 7.614 1.00 1.44 H new ATOM 0 HD22 LEU A 85 -9.637 0.147 6.219 1.00 1.44 H new ATOM 0 HD23 LEU A 85 -8.677 0.387 7.698 1.00 1.44 H new ATOM 532 N LEU A 86 -4.912 3.099 4.046 1.00 0.34 N ATOM 533 CA LEU A 86 -3.445 2.889 3.804 1.00 0.29 C ATOM 534 C LEU A 86 -3.024 1.462 4.211 1.00 0.28 C ATOM 535 O LEU A 86 -1.857 1.198 4.453 1.00 0.36 O ATOM 536 CB LEU A 86 -2.633 3.923 4.600 1.00 0.35 C ATOM 537 CG LEU A 86 -2.878 5.326 4.038 1.00 0.41 C ATOM 538 CD1 LEU A 86 -2.035 6.335 4.818 1.00 0.48 C ATOM 539 CD2 LEU A 86 -2.475 5.370 2.563 1.00 0.45 C ATOM 0 H LEU A 86 -5.454 3.303 3.206 1.00 0.34 H new ATOM 0 HA LEU A 86 -3.247 3.016 2.740 1.00 0.29 H new ATOM 0 HB2 LEU A 86 -2.917 3.889 5.652 1.00 0.35 H new ATOM 0 HB3 LEU A 86 -1.571 3.682 4.548 1.00 0.35 H new ATOM 0 HG LEU A 86 -3.935 5.573 4.132 1.00 0.41 H new ATOM 0 HD11 LEU A 86 -2.206 7.336 4.421 1.00 0.48 H new ATOM 0 HD12 LEU A 86 -2.317 6.309 5.870 1.00 0.48 H new ATOM 0 HD13 LEU A 86 -0.980 6.081 4.719 1.00 0.48 H new ATOM 0 HD21 LEU A 86 -2.651 6.370 2.167 1.00 0.45 H new ATOM 0 HD22 LEU A 86 -1.418 5.123 2.467 1.00 0.45 H new ATOM 0 HD23 LEU A 86 -3.069 4.648 2.002 1.00 0.45 H new ATOM 551 N LYS A 87 -3.959 0.541 4.269 1.00 0.31 N ATOM 552 CA LYS A 87 -3.623 -0.866 4.642 1.00 0.39 C ATOM 553 C LYS A 87 -4.081 -1.818 3.527 1.00 0.51 C ATOM 554 O LYS A 87 -4.990 -1.514 2.766 1.00 1.07 O ATOM 555 CB LYS A 87 -4.335 -1.228 5.954 1.00 0.48 C ATOM 556 CG LYS A 87 -3.861 -2.605 6.437 1.00 1.23 C ATOM 557 CD LYS A 87 -4.849 -3.168 7.466 1.00 1.27 C ATOM 558 CE LYS A 87 -5.918 -4.006 6.756 1.00 1.44 C ATOM 559 NZ LYS A 87 -5.307 -5.263 6.226 1.00 2.07 N ATOM 0 H LYS A 87 -4.946 0.708 4.072 1.00 0.31 H new ATOM 0 HA LYS A 87 -2.545 -0.960 4.775 1.00 0.39 H new ATOM 0 HB2 LYS A 87 -4.126 -0.474 6.713 1.00 0.48 H new ATOM 0 HB3 LYS A 87 -5.414 -1.237 5.803 1.00 0.48 H new ATOM 0 HG2 LYS A 87 -3.776 -3.287 5.591 1.00 1.23 H new ATOM 0 HG3 LYS A 87 -2.869 -2.522 6.881 1.00 1.23 H new ATOM 0 HD2 LYS A 87 -4.319 -3.781 8.195 1.00 1.27 H new ATOM 0 HD3 LYS A 87 -5.319 -2.353 8.016 1.00 1.27 H new ATOM 0 HE2 LYS A 87 -6.724 -4.247 7.449 1.00 1.44 H new ATOM 0 HE3 LYS A 87 -6.360 -3.433 5.940 1.00 1.44 H new ATOM 0 HZ1 LYS A 87 -5.454 -5.314 5.198 1.00 2.07 H new ATOM 0 HZ2 LYS A 87 -4.287 -5.267 6.431 1.00 2.07 H new ATOM 0 HZ3 LYS A 87 -5.754 -6.085 6.680 1.00 2.07 H new ATOM 573 N CYS A 88 -3.458 -2.969 3.427 1.00 0.36 N ATOM 574 CA CYS A 88 -3.851 -3.954 2.370 1.00 0.41 C ATOM 575 C CYS A 88 -5.162 -4.643 2.766 1.00 0.45 C ATOM 576 O CYS A 88 -5.278 -5.209 3.843 1.00 0.68 O ATOM 577 CB CYS A 88 -2.756 -5.011 2.203 1.00 0.57 C ATOM 578 SG CYS A 88 -1.349 -4.288 1.320 1.00 1.05 S ATOM 0 H CYS A 88 -2.694 -3.268 4.033 1.00 0.36 H new ATOM 0 HA CYS A 88 -3.986 -3.423 1.428 1.00 0.41 H new ATOM 0 HB2 CYS A 88 -2.437 -5.377 3.179 1.00 0.57 H new ATOM 0 HB3 CYS A 88 -3.144 -5.868 1.652 1.00 0.57 H new ATOM 583 N LEU A 89 -6.149 -4.608 1.909 1.00 0.44 N ATOM 584 CA LEU A 89 -7.454 -5.266 2.233 1.00 0.58 C ATOM 585 C LEU A 89 -7.930 -6.092 1.032 1.00 0.94 C ATOM 586 O LEU A 89 -8.183 -7.271 1.218 1.00 1.57 O ATOM 587 CB LEU A 89 -8.498 -4.197 2.576 1.00 0.90 C ATOM 588 CG LEU A 89 -8.294 -3.717 4.015 1.00 1.78 C ATOM 589 CD1 LEU A 89 -9.106 -2.446 4.250 1.00 2.47 C ATOM 590 CD2 LEU A 89 -8.766 -4.798 4.989 1.00 2.29 C ATOM 591 OXT LEU A 89 -8.024 -5.538 -0.055 1.00 1.56 O ATOM 0 H LEU A 89 -6.110 -4.152 0.997 1.00 0.44 H new ATOM 0 HA LEU A 89 -7.322 -5.927 3.090 1.00 0.58 H new ATOM 0 HB2 LEU A 89 -8.412 -3.357 1.887 1.00 0.90 H new ATOM 0 HB3 LEU A 89 -9.502 -4.605 2.458 1.00 0.90 H new ATOM 0 HG LEU A 89 -7.236 -3.513 4.177 1.00 1.78 H new ATOM 0 HD11 LEU A 89 -8.960 -2.105 5.275 1.00 2.47 H new ATOM 0 HD12 LEU A 89 -8.776 -1.670 3.559 1.00 2.47 H new ATOM 0 HD13 LEU A 89 -10.163 -2.654 4.084 1.00 2.47 H new ATOM 0 HD21 LEU A 89 -8.620 -4.454 6.013 1.00 2.29 H new ATOM 0 HD22 LEU A 89 -9.824 -5.001 4.822 1.00 2.29 H new ATOM 0 HD23 LEU A 89 -8.191 -5.710 4.827 1.00 2.29 H new TER 603 LEU A 89