USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 289 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 60 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 62 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.0171) USER MOD Single : A 45 SER OG : rot 32:sc= 0.538 USER MOD Single : A 49 GLN : amide:sc= -1.99 K(o=-2,f=-3.4!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.0589 X(o=-0.059,f=0) USER MOD Single : A 57 ASN : amide:sc= 0.936 K(o=0.94,f=-1.2) USER MOD Single : A 64 GLN : amide:sc=-0.00604 X(o=-0.006,f=-0.006) USER MOD Single : A 66 GLN : amide:sc= -1.14 K(o=-1.1,f=-0.19) USER MOD Single : A 67 SER OG : rot -84:sc= 0.894 USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 ASN : amide:sc= -0.0357 K(o=-0.036,f=-1.9!) USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0467 USER MOD Single : A 84 HIS : no HD1:sc= -0.593 K(o=-0.59,f=-0.073) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -1.084 -21.047 -6.453 1.00 0.00 N ATOM 2 CA SER A 45 -0.600 -20.306 -7.654 1.00 0.00 C ATOM 3 C SER A 45 -1.778 -19.655 -8.383 1.00 0.00 C ATOM 4 O SER A 45 -2.599 -20.328 -8.979 1.00 0.00 O ATOM 5 CB SER A 45 0.056 -21.368 -8.536 1.00 0.00 C ATOM 6 OG SER A 45 0.906 -22.180 -7.739 1.00 0.00 O ATOM 0 HA SER A 45 0.094 -19.506 -7.395 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.707 -21.981 -9.015 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.629 -20.893 -9.332 1.00 0.00 H new ATOM 0 HG SER A 45 0.536 -22.251 -6.834 1.00 0.00 H new ATOM 14 N ASP A 46 -1.866 -18.350 -8.339 1.00 0.00 N ATOM 15 CA ASP A 46 -2.989 -17.644 -9.027 1.00 0.00 C ATOM 16 C ASP A 46 -2.701 -16.142 -9.104 1.00 0.00 C ATOM 17 O ASP A 46 -3.137 -15.375 -8.267 1.00 0.00 O ATOM 18 CB ASP A 46 -4.216 -17.910 -8.155 1.00 0.00 C ATOM 19 CG ASP A 46 -5.471 -17.417 -8.877 1.00 0.00 C ATOM 20 OD1 ASP A 46 -5.456 -16.291 -9.348 1.00 0.00 O ATOM 21 OD2 ASP A 46 -6.427 -18.173 -8.945 1.00 0.00 O ATOM 0 H ASP A 46 -1.206 -17.741 -7.855 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.132 -17.993 -10.050 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -4.301 -18.976 -7.943 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -4.111 -17.402 -7.197 1.00 0.00 H new ATOM 26 N GLY A 47 -1.969 -15.721 -10.105 1.00 0.00 N ATOM 27 CA GLY A 47 -1.648 -14.271 -10.247 1.00 0.00 C ATOM 28 C GLY A 47 -0.642 -14.076 -11.382 1.00 0.00 C ATOM 29 O GLY A 47 0.450 -13.580 -11.176 1.00 0.00 O ATOM 0 H GLY A 47 -1.580 -16.322 -10.831 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.557 -13.706 -10.452 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.237 -13.886 -9.314 1.00 0.00 H new ATOM 33 N ASP A 48 -1.002 -14.463 -12.579 1.00 0.00 N ATOM 34 CA ASP A 48 -0.072 -14.303 -13.736 1.00 0.00 C ATOM 35 C ASP A 48 -0.465 -13.074 -14.561 1.00 0.00 C ATOM 36 O ASP A 48 -0.249 -13.025 -15.759 1.00 0.00 O ATOM 37 CB ASP A 48 -0.241 -15.582 -14.561 1.00 0.00 C ATOM 38 CG ASP A 48 1.128 -16.067 -15.046 1.00 0.00 C ATOM 39 OD1 ASP A 48 1.971 -15.228 -15.317 1.00 0.00 O ATOM 40 OD2 ASP A 48 1.310 -17.270 -15.137 1.00 0.00 O ATOM 0 H ASP A 48 -1.903 -14.884 -12.805 1.00 0.00 H new ATOM 0 HA ASP A 48 0.961 -14.157 -13.420 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -0.719 -16.355 -13.959 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.894 -15.393 -15.413 1.00 0.00 H new ATOM 45 N GLN A 49 -1.040 -12.085 -13.928 1.00 0.00 N ATOM 46 CA GLN A 49 -1.452 -10.852 -14.667 1.00 0.00 C ATOM 47 C GLN A 49 -0.219 -10.018 -15.030 1.00 0.00 C ATOM 48 O GLN A 49 -0.215 -9.298 -16.011 1.00 0.00 O ATOM 49 CB GLN A 49 -2.352 -10.084 -13.699 1.00 0.00 C ATOM 50 CG GLN A 49 -3.668 -10.844 -13.511 1.00 0.00 C ATOM 51 CD GLN A 49 -3.567 -11.742 -12.278 1.00 0.00 C ATOM 52 OE1 GLN A 49 -3.858 -12.921 -12.345 1.00 0.00 O ATOM 53 NE2 GLN A 49 -3.167 -11.234 -11.145 1.00 0.00 N ATOM 0 H GLN A 49 -1.243 -12.077 -12.928 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.967 -11.085 -15.599 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.850 -9.962 -12.739 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.549 -9.084 -14.085 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.493 -10.141 -13.395 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.883 -11.445 -14.395 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.923 -10.245 -11.087 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.099 -11.825 -10.317 1.00 0.00 H new ATOM 62 N CYS A 50 0.825 -10.113 -14.246 1.00 0.00 N ATOM 63 CA CYS A 50 2.063 -9.331 -14.539 1.00 0.00 C ATOM 64 C CYS A 50 3.074 -10.200 -15.292 1.00 0.00 C ATOM 65 O CYS A 50 4.272 -10.024 -15.164 1.00 0.00 O ATOM 66 CB CYS A 50 2.613 -8.934 -13.168 1.00 0.00 C ATOM 67 SG CYS A 50 1.499 -7.738 -12.393 1.00 0.00 S ATOM 0 H CYS A 50 0.873 -10.700 -13.413 1.00 0.00 H new ATOM 0 HA CYS A 50 1.864 -8.462 -15.166 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.713 -9.816 -12.536 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.609 -8.503 -13.275 1.00 0.00 H new ATOM 72 N ALA A 51 2.599 -11.138 -16.074 1.00 0.00 N ATOM 73 CA ALA A 51 3.527 -12.026 -16.837 1.00 0.00 C ATOM 74 C ALA A 51 3.985 -11.338 -18.128 1.00 0.00 C ATOM 75 O ALA A 51 5.053 -11.616 -18.639 1.00 0.00 O ATOM 76 CB ALA A 51 2.704 -13.275 -17.157 1.00 0.00 C ATOM 0 H ALA A 51 1.607 -11.326 -16.216 1.00 0.00 H new ATOM 0 HA ALA A 51 4.428 -12.263 -16.271 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.316 -13.980 -17.719 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.374 -13.741 -16.229 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.835 -12.995 -17.752 1.00 0.00 H new ATOM 82 N SER A 52 3.184 -10.447 -18.657 1.00 0.00 N ATOM 83 CA SER A 52 3.569 -9.743 -19.918 1.00 0.00 C ATOM 84 C SER A 52 3.846 -8.258 -19.650 1.00 0.00 C ATOM 85 O SER A 52 3.796 -7.442 -20.550 1.00 0.00 O ATOM 86 CB SER A 52 2.363 -9.902 -20.841 1.00 0.00 C ATOM 87 OG SER A 52 2.234 -11.268 -21.215 1.00 0.00 O ATOM 0 H SER A 52 2.280 -10.177 -18.270 1.00 0.00 H new ATOM 0 HA SER A 52 4.479 -10.156 -20.353 1.00 0.00 H new ATOM 0 HB2 SER A 52 1.458 -9.564 -20.337 1.00 0.00 H new ATOM 0 HB3 SER A 52 2.485 -9.280 -21.728 1.00 0.00 H new ATOM 0 HG SER A 52 1.460 -11.374 -21.806 1.00 0.00 H new ATOM 93 N SER A 53 4.143 -7.900 -18.421 1.00 0.00 N ATOM 94 CA SER A 53 4.430 -6.465 -18.086 1.00 0.00 C ATOM 95 C SER A 53 3.317 -5.539 -18.623 1.00 0.00 C ATOM 96 O SER A 53 3.535 -4.801 -19.564 1.00 0.00 O ATOM 97 CB SER A 53 5.766 -6.156 -18.766 1.00 0.00 C ATOM 98 OG SER A 53 6.776 -6.991 -18.216 1.00 0.00 O ATOM 0 H SER A 53 4.199 -8.543 -17.631 1.00 0.00 H new ATOM 0 HA SER A 53 4.471 -6.301 -17.009 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.687 -6.321 -19.841 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.027 -5.107 -18.622 1.00 0.00 H new ATOM 0 HG SER A 53 7.633 -6.797 -18.650 1.00 0.00 H new ATOM 104 N PRO A 54 2.155 -5.605 -18.010 1.00 0.00 N ATOM 105 CA PRO A 54 1.023 -4.752 -18.454 1.00 0.00 C ATOM 106 C PRO A 54 1.263 -3.293 -18.055 1.00 0.00 C ATOM 107 O PRO A 54 0.786 -2.379 -18.702 1.00 0.00 O ATOM 108 CB PRO A 54 -0.178 -5.328 -17.709 1.00 0.00 C ATOM 109 CG PRO A 54 0.397 -5.993 -16.500 1.00 0.00 C ATOM 110 CD PRO A 54 1.781 -6.459 -16.869 1.00 0.00 C ATOM 0 HA PRO A 54 0.887 -4.753 -19.535 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.882 -4.544 -17.430 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.722 -6.040 -18.329 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.435 -5.299 -15.660 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.223 -6.834 -16.191 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.476 -6.341 -16.038 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.787 -7.514 -17.142 1.00 0.00 H new ATOM 118 N CYS A 55 1.996 -3.071 -16.993 1.00 0.00 N ATOM 119 CA CYS A 55 2.270 -1.669 -16.544 1.00 0.00 C ATOM 120 C CYS A 55 3.037 -0.913 -17.632 1.00 0.00 C ATOM 121 O CYS A 55 3.608 -1.509 -18.526 1.00 0.00 O ATOM 122 CB CYS A 55 3.128 -1.799 -15.280 1.00 0.00 C ATOM 123 SG CYS A 55 2.246 -2.759 -14.018 1.00 0.00 S ATOM 0 H CYS A 55 2.417 -3.799 -16.416 1.00 0.00 H new ATOM 0 HA CYS A 55 1.351 -1.117 -16.349 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.073 -2.285 -15.522 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.369 -0.809 -14.892 1.00 0.00 H new ATOM 128 N GLN A 56 3.053 0.395 -17.564 1.00 0.00 N ATOM 129 CA GLN A 56 3.783 1.195 -18.594 1.00 0.00 C ATOM 130 C GLN A 56 4.726 2.200 -17.926 1.00 0.00 C ATOM 131 O GLN A 56 4.735 2.352 -16.720 1.00 0.00 O ATOM 132 CB GLN A 56 2.689 1.923 -19.375 1.00 0.00 C ATOM 133 CG GLN A 56 3.247 2.397 -20.719 1.00 0.00 C ATOM 134 CD GLN A 56 2.142 2.349 -21.777 1.00 0.00 C ATOM 135 OE1 GLN A 56 1.746 3.370 -22.304 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.625 1.199 -22.111 1.00 0.00 N ATOM 0 H GLN A 56 2.591 0.944 -16.839 1.00 0.00 H new ATOM 0 HA GLN A 56 4.400 0.569 -19.238 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.840 1.259 -19.536 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.323 2.774 -18.801 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.633 3.412 -20.627 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.082 1.765 -21.021 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.958 0.342 -21.668 1.00 0.00 H new ATOM 0 HE22 GLN A 56 0.888 1.156 -22.815 1.00 0.00 H new ATOM 145 N ASN A 57 5.523 2.888 -18.709 1.00 0.00 N ATOM 146 CA ASN A 57 6.482 3.895 -18.144 1.00 0.00 C ATOM 147 C ASN A 57 7.358 3.270 -17.051 1.00 0.00 C ATOM 148 O ASN A 57 7.591 3.865 -16.015 1.00 0.00 O ATOM 149 CB ASN A 57 5.610 5.013 -17.564 1.00 0.00 C ATOM 150 CG ASN A 57 5.152 5.938 -18.694 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.937 6.697 -19.228 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.907 5.908 -19.083 1.00 0.00 N ATOM 0 H ASN A 57 5.551 2.795 -19.724 1.00 0.00 H new ATOM 0 HA ASN A 57 7.163 4.268 -18.909 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.745 4.588 -17.054 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.172 5.579 -16.821 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.593 6.521 -19.835 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.248 5.271 -18.635 1.00 0.00 H new ATOM 159 N GLY A 58 7.847 2.079 -17.282 1.00 0.00 N ATOM 160 CA GLY A 58 8.717 1.406 -16.269 1.00 0.00 C ATOM 161 C GLY A 58 7.948 1.211 -14.961 1.00 0.00 C ATOM 162 O GLY A 58 8.531 1.170 -13.893 1.00 0.00 O ATOM 0 H GLY A 58 7.681 1.541 -18.132 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.052 0.441 -16.650 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.609 2.005 -16.089 1.00 0.00 H new ATOM 166 N GLY A 59 6.647 1.087 -15.036 1.00 0.00 N ATOM 167 CA GLY A 59 5.839 0.889 -13.796 1.00 0.00 C ATOM 168 C GLY A 59 6.053 -0.532 -13.274 1.00 0.00 C ATOM 169 O GLY A 59 6.283 -1.453 -14.036 1.00 0.00 O ATOM 0 H GLY A 59 6.110 1.114 -15.903 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.132 1.615 -13.038 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.783 1.056 -14.006 1.00 0.00 H new ATOM 173 N SER A 60 5.982 -0.718 -11.979 1.00 0.00 N ATOM 174 CA SER A 60 6.184 -2.084 -11.402 1.00 0.00 C ATOM 175 C SER A 60 4.845 -2.822 -11.316 1.00 0.00 C ATOM 176 O SER A 60 3.877 -2.308 -10.791 1.00 0.00 O ATOM 177 CB SER A 60 6.767 -1.847 -10.005 1.00 0.00 C ATOM 178 OG SER A 60 8.085 -2.377 -9.953 1.00 0.00 O ATOM 0 H SER A 60 5.793 0.016 -11.297 1.00 0.00 H new ATOM 0 HA SER A 60 6.844 -2.699 -12.014 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.782 -0.781 -9.780 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.141 -2.323 -9.251 1.00 0.00 H new ATOM 0 HG SER A 60 8.463 -2.226 -9.062 1.00 0.00 H new ATOM 184 N CYS A 61 4.786 -4.024 -11.834 1.00 0.00 N ATOM 185 CA CYS A 61 3.512 -4.803 -11.792 1.00 0.00 C ATOM 186 C CYS A 61 3.525 -5.790 -10.622 1.00 0.00 C ATOM 187 O CYS A 61 4.515 -6.448 -10.365 1.00 0.00 O ATOM 188 CB CYS A 61 3.464 -5.556 -13.121 1.00 0.00 C ATOM 189 SG CYS A 61 1.758 -6.050 -13.471 1.00 0.00 S ATOM 0 H CYS A 61 5.568 -4.499 -12.285 1.00 0.00 H new ATOM 0 HA CYS A 61 2.644 -4.159 -11.652 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.843 -4.924 -13.924 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.107 -6.435 -13.077 1.00 0.00 H new ATOM 194 N LYS A 62 2.428 -5.899 -9.916 1.00 0.00 N ATOM 195 CA LYS A 62 2.361 -6.846 -8.763 1.00 0.00 C ATOM 196 C LYS A 62 1.052 -7.640 -8.813 1.00 0.00 C ATOM 197 O LYS A 62 -0.007 -7.092 -9.061 1.00 0.00 O ATOM 198 CB LYS A 62 2.410 -5.958 -7.510 1.00 0.00 C ATOM 199 CG LYS A 62 3.725 -6.190 -6.761 1.00 0.00 C ATOM 200 CD LYS A 62 4.896 -5.706 -7.618 1.00 0.00 C ATOM 201 CE LYS A 62 6.035 -5.236 -6.711 1.00 0.00 C ATOM 202 NZ LYS A 62 7.133 -4.850 -7.641 1.00 0.00 N ATOM 0 H LYS A 62 1.573 -5.371 -10.090 1.00 0.00 H new ATOM 0 HA LYS A 62 3.174 -7.571 -8.774 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.322 -4.909 -7.793 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.565 -6.184 -6.859 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.713 -5.657 -5.810 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.843 -7.249 -6.531 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.242 -6.511 -8.267 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.573 -4.891 -8.266 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.726 -4.393 -6.094 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.352 -6.028 -6.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.039 -4.860 -7.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.172 -5.525 -8.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.955 -3.894 -8.011 1.00 0.00 H new ATOM 216 N ASP A 63 1.118 -8.926 -8.580 1.00 0.00 N ATOM 217 CA ASP A 63 -0.122 -9.763 -8.613 1.00 0.00 C ATOM 218 C ASP A 63 -0.927 -9.564 -7.323 1.00 0.00 C ATOM 219 O ASP A 63 -0.396 -9.650 -6.232 1.00 0.00 O ATOM 220 CB ASP A 63 0.369 -11.211 -8.735 1.00 0.00 C ATOM 221 CG ASP A 63 1.260 -11.568 -7.540 1.00 0.00 C ATOM 222 OD1 ASP A 63 2.309 -10.960 -7.405 1.00 0.00 O ATOM 223 OD2 ASP A 63 0.876 -12.443 -6.781 1.00 0.00 O ATOM 0 H ASP A 63 1.977 -9.434 -8.368 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.780 -9.494 -9.439 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.483 -11.890 -8.779 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.925 -11.337 -9.664 1.00 0.00 H new ATOM 228 N GLN A 64 -2.203 -9.294 -7.445 1.00 0.00 N ATOM 229 CA GLN A 64 -3.048 -9.084 -6.231 1.00 0.00 C ATOM 230 C GLN A 64 -4.238 -10.051 -6.232 1.00 0.00 C ATOM 231 O GLN A 64 -5.376 -9.646 -6.104 1.00 0.00 O ATOM 232 CB GLN A 64 -3.529 -7.635 -6.331 1.00 0.00 C ATOM 233 CG GLN A 64 -2.396 -6.691 -5.926 1.00 0.00 C ATOM 234 CD GLN A 64 -2.337 -6.587 -4.401 1.00 0.00 C ATOM 235 OE1 GLN A 64 -1.456 -7.142 -3.776 1.00 0.00 O ATOM 236 NE2 GLN A 64 -3.245 -5.892 -3.772 1.00 0.00 N ATOM 0 H GLN A 64 -2.696 -9.210 -8.334 1.00 0.00 H new ATOM 0 HA GLN A 64 -2.497 -9.269 -5.309 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.851 -7.417 -7.349 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -4.393 -7.482 -5.684 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -1.446 -7.060 -6.313 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.557 -5.705 -6.362 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.985 -5.426 -4.297 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -3.215 -5.815 -2.755 1.00 0.00 H new ATOM 245 N LEU A 65 -3.976 -11.330 -6.368 1.00 0.00 N ATOM 246 CA LEU A 65 -5.078 -12.351 -6.374 1.00 0.00 C ATOM 247 C LEU A 65 -6.118 -12.029 -7.454 1.00 0.00 C ATOM 248 O LEU A 65 -6.933 -11.139 -7.302 1.00 0.00 O ATOM 249 CB LEU A 65 -5.711 -12.285 -4.980 1.00 0.00 C ATOM 250 CG LEU A 65 -6.227 -13.670 -4.588 1.00 0.00 C ATOM 251 CD1 LEU A 65 -6.253 -13.794 -3.065 1.00 0.00 C ATOM 252 CD2 LEU A 65 -7.642 -13.860 -5.139 1.00 0.00 C ATOM 0 H LEU A 65 -3.038 -11.715 -6.476 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.696 -13.347 -6.598 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.977 -11.939 -4.252 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.530 -11.565 -4.974 1.00 0.00 H new ATOM 0 HG LEU A 65 -5.569 -14.433 -5.002 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -6.621 -14.782 -2.787 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -5.246 -13.658 -2.672 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -6.911 -13.031 -2.649 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -8.011 -14.847 -4.860 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -8.300 -13.096 -4.724 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -7.624 -13.773 -6.225 1.00 0.00 H new ATOM 264 N GLN A 66 -6.098 -12.758 -8.546 1.00 0.00 N ATOM 265 CA GLN A 66 -7.085 -12.515 -9.653 1.00 0.00 C ATOM 266 C GLN A 66 -7.066 -11.044 -10.086 1.00 0.00 C ATOM 267 O GLN A 66 -8.043 -10.526 -10.594 1.00 0.00 O ATOM 268 CB GLN A 66 -8.452 -12.887 -9.071 1.00 0.00 C ATOM 269 CG GLN A 66 -9.304 -13.556 -10.152 1.00 0.00 C ATOM 270 CD GLN A 66 -9.153 -15.075 -10.054 1.00 0.00 C ATOM 271 OE1 GLN A 66 -10.126 -15.800 -10.134 1.00 0.00 O ATOM 272 NE2 GLN A 66 -7.967 -15.592 -9.883 1.00 0.00 N ATOM 0 H GLN A 66 -5.437 -13.515 -8.721 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.848 -13.104 -10.539 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.327 -13.561 -8.223 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.955 -11.995 -8.697 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.350 -13.275 -10.031 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -8.994 -13.212 -11.139 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -7.151 -14.984 -9.816 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -7.856 -16.604 -9.817 1.00 0.00 H new ATOM 281 N SER A 67 -5.959 -10.373 -9.888 1.00 0.00 N ATOM 282 CA SER A 67 -5.864 -8.936 -10.284 1.00 0.00 C ATOM 283 C SER A 67 -4.409 -8.471 -10.205 1.00 0.00 C ATOM 284 O SER A 67 -3.564 -9.147 -9.649 1.00 0.00 O ATOM 285 CB SER A 67 -6.724 -8.184 -9.270 1.00 0.00 C ATOM 286 OG SER A 67 -6.051 -8.149 -8.019 1.00 0.00 O ATOM 0 H SER A 67 -5.114 -10.761 -9.468 1.00 0.00 H new ATOM 0 HA SER A 67 -6.202 -8.763 -11.306 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.917 -7.170 -9.621 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.692 -8.674 -9.162 1.00 0.00 H new ATOM 0 HG SER A 67 -6.224 -8.981 -7.531 1.00 0.00 H new ATOM 292 N TYR A 68 -4.110 -7.322 -10.755 1.00 0.00 N ATOM 293 CA TYR A 68 -2.708 -6.809 -10.712 1.00 0.00 C ATOM 294 C TYR A 68 -2.680 -5.367 -10.199 1.00 0.00 C ATOM 295 O TYR A 68 -3.706 -4.735 -10.032 1.00 0.00 O ATOM 296 CB TYR A 68 -2.200 -6.879 -12.159 1.00 0.00 C ATOM 297 CG TYR A 68 -3.088 -6.051 -13.064 1.00 0.00 C ATOM 298 CD1 TYR A 68 -2.872 -4.673 -13.184 1.00 0.00 C ATOM 299 CD2 TYR A 68 -4.123 -6.663 -13.779 1.00 0.00 C ATOM 300 CE1 TYR A 68 -3.692 -3.907 -14.021 1.00 0.00 C ATOM 301 CE2 TYR A 68 -4.944 -5.897 -14.616 1.00 0.00 C ATOM 302 CZ TYR A 68 -4.728 -4.519 -14.737 1.00 0.00 C ATOM 303 OH TYR A 68 -5.537 -3.763 -15.561 1.00 0.00 O ATOM 0 H TYR A 68 -4.777 -6.716 -11.233 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.083 -7.395 -10.038 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.174 -6.514 -12.210 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.187 -7.915 -12.498 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -2.073 -4.201 -12.631 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -4.289 -7.726 -13.686 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -3.526 -2.844 -14.114 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -5.743 -6.369 -15.168 1.00 0.00 H new ATOM 0 HH TYR A 68 -6.205 -4.342 -15.984 1.00 0.00 H new ATOM 313 N ILE A 69 -1.506 -4.849 -9.955 1.00 0.00 N ATOM 314 CA ILE A 69 -1.382 -3.448 -9.459 1.00 0.00 C ATOM 315 C ILE A 69 -0.087 -2.830 -9.994 1.00 0.00 C ATOM 316 O ILE A 69 0.999 -3.287 -9.689 1.00 0.00 O ATOM 317 CB ILE A 69 -1.358 -3.566 -7.930 1.00 0.00 C ATOM 318 CG1 ILE A 69 -1.249 -2.168 -7.312 1.00 0.00 C ATOM 319 CG2 ILE A 69 -0.163 -4.420 -7.483 1.00 0.00 C ATOM 320 CD1 ILE A 69 -1.898 -2.171 -5.927 1.00 0.00 C ATOM 0 H ILE A 69 -0.621 -5.341 -10.079 1.00 0.00 H new ATOM 0 HA ILE A 69 -2.198 -2.805 -9.789 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.279 -4.044 -7.596 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.202 -1.874 -7.234 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.739 -1.436 -7.954 1.00 0.00 H new ATOM 0 HG21 ILE A 69 -0.157 -4.496 -6.396 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.246 -5.417 -7.916 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.763 -3.954 -7.819 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.821 -1.177 -5.487 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.949 -2.447 -6.018 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -1.388 -2.891 -5.288 1.00 0.00 H new ATOM 332 N CYS A 70 -0.197 -1.807 -10.801 1.00 0.00 N ATOM 333 CA CYS A 70 1.025 -1.167 -11.373 1.00 0.00 C ATOM 334 C CYS A 70 1.525 -0.049 -10.458 1.00 0.00 C ATOM 335 O CYS A 70 0.763 0.781 -10.001 1.00 0.00 O ATOM 336 CB CYS A 70 0.583 -0.590 -12.717 1.00 0.00 C ATOM 337 SG CYS A 70 0.409 -1.923 -13.928 1.00 0.00 S ATOM 0 H CYS A 70 -1.081 -1.387 -11.089 1.00 0.00 H new ATOM 0 HA CYS A 70 1.843 -1.880 -11.480 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.365 -0.064 -12.603 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.313 0.140 -13.068 1.00 0.00 H new ATOM 342 N PHE A 71 2.808 -0.017 -10.206 1.00 0.00 N ATOM 343 CA PHE A 71 3.381 1.052 -9.339 1.00 0.00 C ATOM 344 C PHE A 71 4.010 2.131 -10.221 1.00 0.00 C ATOM 345 O PHE A 71 5.159 2.033 -10.612 1.00 0.00 O ATOM 346 CB PHE A 71 4.446 0.354 -8.494 1.00 0.00 C ATOM 347 CG PHE A 71 3.783 -0.369 -7.345 1.00 0.00 C ATOM 348 CD1 PHE A 71 3.142 0.360 -6.337 1.00 0.00 C ATOM 349 CD2 PHE A 71 3.811 -1.767 -7.289 1.00 0.00 C ATOM 350 CE1 PHE A 71 2.528 -0.310 -5.272 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.196 -2.437 -6.224 1.00 0.00 C ATOM 352 CZ PHE A 71 2.555 -1.708 -5.216 1.00 0.00 C ATOM 0 H PHE A 71 3.486 -0.689 -10.566 1.00 0.00 H new ATOM 0 HA PHE A 71 2.632 1.536 -8.713 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.007 -0.352 -9.107 1.00 0.00 H new ATOM 0 HB3 PHE A 71 5.161 1.084 -8.114 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.121 1.439 -6.381 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.307 -2.329 -8.067 1.00 0.00 H new ATOM 0 HE1 PHE A 71 2.033 0.252 -4.494 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.216 -3.516 -6.181 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.081 -2.225 -4.395 1.00 0.00 H new ATOM 362 N CYS A 72 3.256 3.147 -10.551 1.00 0.00 N ATOM 363 CA CYS A 72 3.792 4.234 -11.428 1.00 0.00 C ATOM 364 C CYS A 72 4.798 5.091 -10.656 1.00 0.00 C ATOM 365 O CYS A 72 5.112 4.822 -9.512 1.00 0.00 O ATOM 366 CB CYS A 72 2.577 5.085 -11.829 1.00 0.00 C ATOM 367 SG CYS A 72 1.291 4.060 -12.599 1.00 0.00 S ATOM 0 H CYS A 72 2.289 3.272 -10.251 1.00 0.00 H new ATOM 0 HA CYS A 72 4.308 3.828 -12.298 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.171 5.584 -10.949 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.888 5.866 -12.523 1.00 0.00 H new ATOM 372 N LEU A 73 5.292 6.130 -11.278 1.00 0.00 N ATOM 373 CA LEU A 73 6.271 7.028 -10.597 1.00 0.00 C ATOM 374 C LEU A 73 5.522 8.062 -9.751 1.00 0.00 C ATOM 375 O LEU A 73 4.324 8.210 -9.890 1.00 0.00 O ATOM 376 CB LEU A 73 7.017 7.729 -11.735 1.00 0.00 C ATOM 377 CG LEU A 73 8.115 6.817 -12.276 1.00 0.00 C ATOM 378 CD1 LEU A 73 8.777 7.479 -13.486 1.00 0.00 C ATOM 379 CD2 LEU A 73 9.168 6.572 -11.191 1.00 0.00 C ATOM 0 H LEU A 73 5.058 6.396 -12.234 1.00 0.00 H new ATOM 0 HA LEU A 73 6.944 6.484 -9.934 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.321 7.987 -12.533 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.451 8.662 -11.376 1.00 0.00 H new ATOM 0 HG LEU A 73 7.676 5.865 -12.574 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.561 6.828 -13.873 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.030 7.648 -14.262 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.212 8.433 -13.186 1.00 0.00 H new ATOM 0 HD21 LEU A 73 9.949 5.920 -11.583 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.606 7.523 -10.888 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.699 6.098 -10.329 1.00 0.00 H new ATOM 391 N PRO A 74 6.246 8.772 -8.912 1.00 0.00 N ATOM 392 CA PRO A 74 5.603 9.812 -8.076 1.00 0.00 C ATOM 393 C PRO A 74 5.121 10.982 -8.947 1.00 0.00 C ATOM 394 O PRO A 74 4.396 11.843 -8.484 1.00 0.00 O ATOM 395 CB PRO A 74 6.715 10.252 -7.124 1.00 0.00 C ATOM 396 CG PRO A 74 7.982 9.916 -7.837 1.00 0.00 C ATOM 397 CD PRO A 74 7.696 8.688 -8.660 1.00 0.00 C ATOM 0 HA PRO A 74 4.721 9.451 -7.547 1.00 0.00 H new ATOM 0 HB2 PRO A 74 6.653 11.319 -6.909 1.00 0.00 H new ATOM 0 HB3 PRO A 74 6.648 9.730 -6.169 1.00 0.00 H new ATOM 0 HG2 PRO A 74 8.301 10.743 -8.472 1.00 0.00 H new ATOM 0 HG3 PRO A 74 8.788 9.729 -7.128 1.00 0.00 H new ATOM 0 HD2 PRO A 74 8.265 8.686 -9.589 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.958 7.776 -8.124 1.00 0.00 H new ATOM 405 N ALA A 75 5.507 11.021 -10.207 1.00 0.00 N ATOM 406 CA ALA A 75 5.056 12.135 -11.095 1.00 0.00 C ATOM 407 C ALA A 75 4.196 11.599 -12.250 1.00 0.00 C ATOM 408 O ALA A 75 3.945 12.298 -13.214 1.00 0.00 O ATOM 409 CB ALA A 75 6.345 12.756 -11.633 1.00 0.00 C ATOM 0 H ALA A 75 6.112 10.330 -10.651 1.00 0.00 H new ATOM 0 HA ALA A 75 4.441 12.858 -10.560 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.100 13.585 -12.297 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.947 13.122 -10.801 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.908 12.004 -12.185 1.00 0.00 H new ATOM 415 N PHE A 76 3.741 10.369 -12.163 1.00 0.00 N ATOM 416 CA PHE A 76 2.898 9.798 -13.258 1.00 0.00 C ATOM 417 C PHE A 76 1.509 9.432 -12.726 1.00 0.00 C ATOM 418 O PHE A 76 1.259 9.483 -11.537 1.00 0.00 O ATOM 419 CB PHE A 76 3.637 8.540 -13.721 1.00 0.00 C ATOM 420 CG PHE A 76 4.751 8.917 -14.668 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.830 9.689 -14.217 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.709 8.487 -15.999 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.864 10.029 -15.096 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.743 8.828 -16.879 1.00 0.00 C ATOM 425 CZ PHE A 76 6.820 9.598 -16.426 1.00 0.00 C ATOM 0 H PHE A 76 3.918 9.739 -11.381 1.00 0.00 H new ATOM 0 HA PHE A 76 2.752 10.509 -14.071 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.044 8.009 -12.860 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.942 7.861 -14.215 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.863 10.022 -13.190 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.878 7.892 -16.348 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.696 10.624 -14.748 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.709 8.497 -17.907 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.619 9.860 -17.104 1.00 0.00 H new ATOM 435 N GLU A 77 0.609 9.062 -13.602 1.00 0.00 N ATOM 436 CA GLU A 77 -0.767 8.688 -13.159 1.00 0.00 C ATOM 437 C GLU A 77 -1.366 7.651 -14.115 1.00 0.00 C ATOM 438 O GLU A 77 -0.792 7.335 -15.140 1.00 0.00 O ATOM 439 CB GLU A 77 -1.568 9.990 -13.209 1.00 0.00 C ATOM 440 CG GLU A 77 -2.538 10.041 -12.027 1.00 0.00 C ATOM 441 CD GLU A 77 -1.809 10.567 -10.790 1.00 0.00 C ATOM 442 OE1 GLU A 77 -1.727 11.776 -10.645 1.00 0.00 O ATOM 443 OE2 GLU A 77 -1.346 9.754 -10.008 1.00 0.00 O ATOM 0 H GLU A 77 0.769 9.003 -14.608 1.00 0.00 H new ATOM 0 HA GLU A 77 -0.774 8.244 -12.163 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.893 10.845 -13.176 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.119 10.054 -14.147 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.384 10.686 -12.265 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.940 9.047 -11.830 1.00 0.00 H new ATOM 450 N GLY A 78 -2.520 7.124 -13.786 1.00 0.00 N ATOM 451 CA GLY A 78 -3.166 6.109 -14.670 1.00 0.00 C ATOM 452 C GLY A 78 -3.080 4.728 -14.018 1.00 0.00 C ATOM 453 O GLY A 78 -2.175 4.448 -13.255 1.00 0.00 O ATOM 0 H GLY A 78 -3.042 7.355 -12.941 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.209 6.375 -14.844 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.674 6.094 -15.643 1.00 0.00 H new ATOM 457 N ARG A 79 -4.019 3.863 -14.315 1.00 0.00 N ATOM 458 CA ARG A 79 -3.998 2.492 -13.716 1.00 0.00 C ATOM 459 C ARG A 79 -2.763 1.727 -14.199 1.00 0.00 C ATOM 460 O ARG A 79 -2.087 1.074 -13.428 1.00 0.00 O ATOM 461 CB ARG A 79 -5.276 1.813 -14.214 1.00 0.00 C ATOM 462 CG ARG A 79 -5.549 0.561 -13.379 1.00 0.00 C ATOM 463 CD ARG A 79 -6.748 -0.191 -13.961 1.00 0.00 C ATOM 464 NE ARG A 79 -7.496 -0.703 -12.773 1.00 0.00 N ATOM 465 CZ ARG A 79 -8.797 -0.905 -12.817 1.00 0.00 C ATOM 466 NH1 ARG A 79 -9.456 -0.874 -13.952 1.00 0.00 N ATOM 467 NH2 ARG A 79 -9.443 -1.151 -11.710 1.00 0.00 N ATOM 0 H ARG A 79 -4.799 4.047 -14.946 1.00 0.00 H new ATOM 0 HA ARG A 79 -3.954 2.520 -12.627 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.118 2.502 -14.142 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.172 1.546 -15.266 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -4.670 -0.084 -13.373 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -5.748 0.838 -12.344 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.371 0.467 -14.566 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.426 -1.008 -14.607 1.00 0.00 H new ATOM 0 HE ARG A 79 -6.989 -0.900 -11.910 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -8.961 -0.691 -14.825 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -10.463 -1.033 -13.961 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -8.940 -1.185 -10.823 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -10.450 -1.309 -11.732 1.00 0.00 H new ATOM 481 N ASN A 80 -2.464 1.813 -15.470 1.00 0.00 N ATOM 482 CA ASN A 80 -1.269 1.103 -16.016 1.00 0.00 C ATOM 483 C ASN A 80 -0.147 2.107 -16.290 1.00 0.00 C ATOM 484 O ASN A 80 0.671 1.916 -17.171 1.00 0.00 O ATOM 485 CB ASN A 80 -1.749 0.465 -17.321 1.00 0.00 C ATOM 486 CG ASN A 80 -2.508 -0.828 -17.011 1.00 0.00 C ATOM 487 OD1 ASN A 80 -2.304 -1.435 -15.979 1.00 0.00 O ATOM 488 ND2 ASN A 80 -3.382 -1.279 -17.870 1.00 0.00 N ATOM 0 H ASN A 80 -2.999 2.347 -16.155 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.873 0.360 -15.323 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.395 1.158 -17.860 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.898 0.253 -17.969 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -3.892 -2.140 -17.674 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -3.554 -0.770 -18.737 1.00 0.00 H new ATOM 495 N CYS A 81 -0.107 3.180 -15.537 1.00 0.00 N ATOM 496 CA CYS A 81 0.955 4.223 -15.732 1.00 0.00 C ATOM 497 C CYS A 81 0.928 4.749 -17.171 1.00 0.00 C ATOM 498 O CYS A 81 1.936 4.762 -17.853 1.00 0.00 O ATOM 499 CB CYS A 81 2.301 3.536 -15.436 1.00 0.00 C ATOM 500 SG CYS A 81 2.288 2.763 -13.790 1.00 0.00 S ATOM 0 H CYS A 81 -0.770 3.381 -14.788 1.00 0.00 H new ATOM 0 HA CYS A 81 0.796 5.076 -15.072 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.503 2.780 -16.195 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.107 4.267 -15.492 1.00 0.00 H new ATOM 505 N GLU A 82 -0.216 5.185 -17.634 1.00 0.00 N ATOM 506 CA GLU A 82 -0.312 5.714 -19.029 1.00 0.00 C ATOM 507 C GLU A 82 -0.606 7.221 -19.019 1.00 0.00 C ATOM 508 O GLU A 82 -1.100 7.767 -19.987 1.00 0.00 O ATOM 509 CB GLU A 82 -1.466 4.942 -19.678 1.00 0.00 C ATOM 510 CG GLU A 82 -2.761 5.158 -18.882 1.00 0.00 C ATOM 511 CD GLU A 82 -3.019 3.950 -17.979 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.556 2.972 -18.472 1.00 0.00 O ATOM 513 OE2 GLU A 82 -2.676 4.024 -16.811 1.00 0.00 O ATOM 0 H GLU A 82 -1.089 5.198 -17.106 1.00 0.00 H new ATOM 0 HA GLU A 82 0.621 5.583 -19.576 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.603 5.275 -20.707 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -1.227 3.879 -19.716 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.683 6.064 -18.281 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.599 5.300 -19.564 1.00 0.00 H new ATOM 520 N THR A 83 -0.307 7.895 -17.934 1.00 0.00 N ATOM 521 CA THR A 83 -0.571 9.364 -17.863 1.00 0.00 C ATOM 522 C THR A 83 0.555 10.066 -17.098 1.00 0.00 C ATOM 523 O THR A 83 1.188 9.485 -16.237 1.00 0.00 O ATOM 524 CB THR A 83 -1.894 9.490 -17.108 1.00 0.00 C ATOM 525 OG1 THR A 83 -2.897 8.751 -17.790 1.00 0.00 O ATOM 526 CG2 THR A 83 -2.304 10.962 -17.033 1.00 0.00 C ATOM 0 H THR A 83 0.108 7.490 -17.095 1.00 0.00 H new ATOM 0 HA THR A 83 -0.619 9.825 -18.849 1.00 0.00 H new ATOM 0 HB THR A 83 -1.775 9.098 -16.098 1.00 0.00 H new ATOM 0 HG1 THR A 83 -3.746 8.829 -17.307 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.248 11.050 -16.494 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.533 11.528 -16.510 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.424 11.358 -18.041 1.00 0.00 H new ATOM 534 N HIS A 84 0.806 11.313 -17.409 1.00 0.00 N ATOM 535 CA HIS A 84 1.889 12.063 -16.706 1.00 0.00 C ATOM 536 C HIS A 84 1.290 13.203 -15.876 1.00 0.00 C ATOM 537 O HIS A 84 0.622 14.076 -16.399 1.00 0.00 O ATOM 538 CB HIS A 84 2.774 12.619 -17.821 1.00 0.00 C ATOM 539 CG HIS A 84 4.030 13.193 -17.225 1.00 0.00 C ATOM 540 ND1 HIS A 84 5.287 12.692 -17.525 1.00 0.00 N ATOM 541 CD2 HIS A 84 4.238 14.227 -16.346 1.00 0.00 C ATOM 542 CE1 HIS A 84 6.188 13.418 -16.836 1.00 0.00 C ATOM 543 NE2 HIS A 84 5.601 14.366 -16.101 1.00 0.00 N ATOM 0 H HIS A 84 0.306 11.844 -18.121 1.00 0.00 H new ATOM 0 HA HIS A 84 2.450 11.430 -16.018 1.00 0.00 H new ATOM 0 HB2 HIS A 84 3.023 11.829 -18.530 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.238 13.388 -18.376 1.00 0.00 H new ATOM 0 HD2 HIS A 84 3.462 14.839 -15.911 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.255 13.254 -16.873 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.054 15.046 -15.491 1.00 0.00 H new ATOM 551 N LYS A 85 1.527 13.199 -14.589 1.00 0.00 N ATOM 552 CA LYS A 85 0.976 14.279 -13.717 1.00 0.00 C ATOM 553 C LYS A 85 2.108 14.977 -12.960 1.00 0.00 C ATOM 554 O LYS A 85 2.884 14.346 -12.268 1.00 0.00 O ATOM 555 CB LYS A 85 0.041 13.562 -12.742 1.00 0.00 C ATOM 556 CG LYS A 85 -1.297 13.281 -13.429 1.00 0.00 C ATOM 557 CD LYS A 85 -2.101 14.580 -13.529 1.00 0.00 C ATOM 558 CE LYS A 85 -3.029 14.702 -12.319 1.00 0.00 C ATOM 559 NZ LYS A 85 -3.181 16.166 -12.098 1.00 0.00 N ATOM 0 H LYS A 85 2.080 12.492 -14.104 1.00 0.00 H new ATOM 0 HA LYS A 85 0.457 15.047 -14.290 1.00 0.00 H new ATOM 0 HB2 LYS A 85 0.493 12.628 -12.408 1.00 0.00 H new ATOM 0 HB3 LYS A 85 -0.116 14.175 -11.855 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -1.128 12.868 -14.423 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -1.858 12.536 -12.865 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -1.426 15.435 -13.571 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.684 14.589 -14.450 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -3.992 14.229 -12.511 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -2.603 14.213 -11.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -3.805 16.331 -11.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -2.249 16.588 -11.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -3.595 16.604 -12.945 1.00 0.00 H new ATOM 573 N ASP A 86 2.204 16.276 -13.088 1.00 0.00 N ATOM 574 CA ASP A 86 3.285 17.027 -12.378 1.00 0.00 C ATOM 575 C ASP A 86 2.677 17.984 -11.347 1.00 0.00 C ATOM 576 O ASP A 86 3.245 18.219 -10.298 1.00 0.00 O ATOM 577 CB ASP A 86 4.022 17.806 -13.475 1.00 0.00 C ATOM 578 CG ASP A 86 3.047 18.734 -14.207 1.00 0.00 C ATOM 579 OD1 ASP A 86 2.281 18.237 -15.016 1.00 0.00 O ATOM 580 OD2 ASP A 86 3.084 19.926 -13.946 1.00 0.00 O ATOM 0 H ASP A 86 1.580 16.850 -13.654 1.00 0.00 H new ATOM 0 HA ASP A 86 3.958 16.364 -11.834 1.00 0.00 H new ATOM 0 HB2 ASP A 86 4.832 18.389 -13.036 1.00 0.00 H new ATOM 0 HB3 ASP A 86 4.476 17.112 -14.182 1.00 0.00 H new ATOM 585 N ASP A 87 1.526 18.533 -11.641 1.00 0.00 N ATOM 586 CA ASP A 87 0.872 19.475 -10.685 1.00 0.00 C ATOM 587 C ASP A 87 -0.646 19.468 -10.888 1.00 0.00 C ATOM 588 O ASP A 87 -1.131 19.266 -11.986 1.00 0.00 O ATOM 589 CB ASP A 87 1.452 20.849 -11.024 1.00 0.00 C ATOM 590 CG ASP A 87 0.914 21.888 -10.039 1.00 0.00 C ATOM 591 OD1 ASP A 87 -0.294 22.040 -9.968 1.00 0.00 O ATOM 592 OD2 ASP A 87 1.720 22.515 -9.371 1.00 0.00 O ATOM 0 H ASP A 87 1.010 18.368 -12.505 1.00 0.00 H new ATOM 0 HA ASP A 87 1.054 19.200 -9.646 1.00 0.00 H new ATOM 0 HB2 ASP A 87 2.541 20.817 -10.977 1.00 0.00 H new ATOM 0 HB3 ASP A 87 1.185 21.127 -12.044 1.00 0.00 H new ATOM 597 N GLY A 88 -1.394 19.686 -9.837 1.00 0.00 N ATOM 598 CA GLY A 88 -2.882 19.694 -9.959 1.00 0.00 C ATOM 599 C GLY A 88 -3.510 19.551 -8.572 1.00 0.00 C ATOM 600 O GLY A 88 -4.587 20.056 -8.314 1.00 0.00 O ATOM 0 H GLY A 88 -1.037 19.859 -8.897 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -3.214 20.621 -10.426 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -3.209 18.878 -10.603 1.00 0.00 H new ATOM 604 N SER A 89 -2.844 18.866 -7.677 1.00 0.00 N ATOM 605 CA SER A 89 -3.397 18.685 -6.299 1.00 0.00 C ATOM 606 C SER A 89 -3.520 20.041 -5.598 1.00 0.00 C ATOM 607 O SER A 89 -2.532 20.662 -5.255 1.00 0.00 O ATOM 608 CB SER A 89 -2.388 17.795 -5.571 1.00 0.00 C ATOM 609 OG SER A 89 -3.000 17.240 -4.415 1.00 0.00 O ATOM 0 H SER A 89 -1.940 18.423 -7.841 1.00 0.00 H new ATOM 0 HA SER A 89 -4.392 18.240 -6.312 1.00 0.00 H new ATOM 0 HB2 SER A 89 -2.044 16.999 -6.232 1.00 0.00 H new ATOM 0 HB3 SER A 89 -1.510 18.376 -5.288 1.00 0.00 H new ATOM 0 HG SER A 89 -2.357 16.668 -3.947 1.00 0.00 H new ATOM 615 N ALA A 90 -4.727 20.499 -5.384 1.00 0.00 N ATOM 616 CA ALA A 90 -4.925 21.815 -4.706 1.00 0.00 C ATOM 617 C ALA A 90 -5.360 21.600 -3.253 1.00 0.00 C ATOM 618 O ALA A 90 -4.898 22.342 -2.402 1.00 0.00 O ATOM 619 CB ALA A 90 -6.033 22.506 -5.500 1.00 0.00 C ATOM 620 OXT ALA A 90 -6.147 20.698 -3.018 1.00 0.00 O ATOM 0 H ALA A 90 -5.586 20.017 -5.650 1.00 0.00 H new ATOM 0 HA ALA A 90 -4.011 22.409 -4.680 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -6.238 23.483 -5.063 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -5.715 22.631 -6.535 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -6.937 21.897 -5.469 1.00 0.00 H new TER 626 ALA A 90