USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 237 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 78 ASN : amide:sc= -1.21 K(o=-2.6,f=-8.9!) USER MOD Set 1.2: A 86 ASN : amide:sc= -1.37 K(o=-2.6,f=-4.3!) USER MOD Set 2.1: A 73 THR OG1 : rot 136:sc= 0.8 USER MOD Set 2.2: A 90 THR OG1 : rot -105:sc= 0.173 USER MOD Single : A 64 SER OG : rot 180:sc= 0.0134 USER MOD Single : A 65 SER OG : rot 180:sc= 0.00323 USER MOD Single : A 67 ASN :FLIP amide:sc= -0.0122 F(o=-0.68,f=-0.012) USER MOD Single : A 70 GLN : amide:sc= -1.02! X(o=-1!,f=-0.62) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= 1.35 K(o=1.4,f=-0.31) USER MOD Single : A 83 SER OG : rot 180:sc= 0.101 USER MOD Single : A 87 MET CE :methyl 165:sc= 0 (180deg=-0.394) USER MOD Single : A 89 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.2) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 LYS NZ :NH3+ -143:sc= 0.967 (180deg=-1.83!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -16.048 6.337 7.033 1.00 0.00 N ATOM 2 CA GLY A 63 -14.627 6.589 6.701 1.00 0.00 C ATOM 3 C GLY A 63 -13.842 5.313 6.487 1.00 0.00 C ATOM 4 O GLY A 63 -12.668 5.356 6.111 1.00 0.00 O ATOM 0 HA2 GLY A 63 -14.572 7.200 5.800 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -14.167 7.163 7.505 1.00 0.00 H new ATOM 10 N SER A 64 -14.476 4.176 6.733 1.00 0.00 N ATOM 11 CA SER A 64 -13.834 2.890 6.527 1.00 0.00 C ATOM 12 C SER A 64 -14.245 2.303 5.180 1.00 0.00 C ATOM 13 O SER A 64 -15.352 1.780 5.027 1.00 0.00 O ATOM 14 CB SER A 64 -14.210 1.933 7.661 1.00 0.00 C ATOM 15 OG SER A 64 -14.905 2.614 8.696 1.00 0.00 O ATOM 0 H SER A 64 -15.435 4.120 7.076 1.00 0.00 H new ATOM 0 HA SER A 64 -12.753 3.030 6.527 1.00 0.00 H new ATOM 0 HB2 SER A 64 -14.832 1.128 7.270 1.00 0.00 H new ATOM 0 HB3 SER A 64 -13.309 1.472 8.066 1.00 0.00 H new ATOM 0 HG SER A 64 -15.135 1.980 9.407 1.00 0.00 H new ATOM 21 N SER A 65 -13.361 2.405 4.204 1.00 0.00 N ATOM 22 CA SER A 65 -13.634 1.891 2.874 1.00 0.00 C ATOM 23 C SER A 65 -12.744 0.690 2.578 1.00 0.00 C ATOM 24 O SER A 65 -11.693 0.525 3.192 1.00 0.00 O ATOM 25 CB SER A 65 -13.414 2.986 1.822 1.00 0.00 C ATOM 26 OG SER A 65 -12.694 4.088 2.357 1.00 0.00 O ATOM 0 H SER A 65 -12.445 2.841 4.308 1.00 0.00 H new ATOM 0 HA SER A 65 -14.676 1.573 2.833 1.00 0.00 H new ATOM 0 HB2 SER A 65 -12.869 2.572 0.974 1.00 0.00 H new ATOM 0 HB3 SER A 65 -14.378 3.329 1.445 1.00 0.00 H new ATOM 0 HG SER A 65 -12.570 4.766 1.661 1.00 0.00 H new ATOM 32 N ALA A 66 -13.175 -0.152 1.656 1.00 0.00 N ATOM 33 CA ALA A 66 -12.365 -1.279 1.212 1.00 0.00 C ATOM 34 C ALA A 66 -11.691 -0.937 -0.111 1.00 0.00 C ATOM 35 O ALA A 66 -11.286 -1.816 -0.875 1.00 0.00 O ATOM 36 CB ALA A 66 -13.225 -2.523 1.079 1.00 0.00 C ATOM 0 H ALA A 66 -14.083 -0.079 1.197 1.00 0.00 H new ATOM 0 HA ALA A 66 -11.592 -1.482 1.953 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -12.608 -3.358 0.747 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -13.670 -2.763 2.045 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -14.015 -2.343 0.350 1.00 0.00 H new ATOM 42 N ASN A 67 -11.587 0.361 -0.363 1.00 0.00 N ATOM 43 CA ASN A 67 -11.005 0.879 -1.594 1.00 0.00 C ATOM 44 C ASN A 67 -9.501 1.074 -1.434 1.00 0.00 C ATOM 45 O ASN A 67 -8.773 1.215 -2.416 1.00 0.00 O ATOM 46 CB ASN A 67 -11.672 2.209 -1.958 1.00 0.00 C ATOM 47 CG ASN A 67 -11.262 2.742 -3.322 1.00 0.00 C ATOM 48 OD1 ASN A 67 -11.115 1.858 -4.298 1.00 0.00 O flip ATOM 49 ND2 ASN A 67 -11.088 3.951 -3.496 1.00 0.00 N flip ATOM 0 H ASN A 67 -11.904 1.085 0.281 1.00 0.00 H new ATOM 0 HA ASN A 67 -11.175 0.159 -2.395 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -12.754 2.081 -1.938 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -11.424 2.950 -1.198 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -11.211 4.601 -2.719 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -10.821 4.301 -4.416 1.00 0.00 H new ATOM 56 N ASP A 68 -9.044 1.075 -0.187 1.00 0.00 N ATOM 57 CA ASP A 68 -7.629 1.265 0.118 1.00 0.00 C ATOM 58 C ASP A 68 -6.843 -0.014 -0.134 1.00 0.00 C ATOM 59 O ASP A 68 -7.374 -0.988 -0.675 1.00 0.00 O ATOM 60 CB ASP A 68 -7.433 1.716 1.576 1.00 0.00 C ATOM 61 CG ASP A 68 -8.314 0.973 2.568 1.00 0.00 C ATOM 62 OD1 ASP A 68 -8.370 -0.274 2.518 1.00 0.00 O ATOM 63 OD2 ASP A 68 -8.956 1.642 3.404 1.00 0.00 O ATOM 0 H ASP A 68 -9.636 0.946 0.634 1.00 0.00 H new ATOM 0 HA ASP A 68 -7.254 2.046 -0.543 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.389 1.574 1.854 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.640 2.784 1.648 1.00 0.00 H new ATOM 68 N TRP A 69 -5.575 -0.008 0.247 1.00 0.00 N ATOM 69 CA TRP A 69 -4.739 -1.177 0.122 1.00 0.00 C ATOM 70 C TRP A 69 -3.670 -1.184 1.209 1.00 0.00 C ATOM 71 O TRP A 69 -3.360 -0.146 1.799 1.00 0.00 O ATOM 72 CB TRP A 69 -4.105 -1.230 -1.268 1.00 0.00 C ATOM 73 CG TRP A 69 -3.148 -0.112 -1.560 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.449 1.141 -2.023 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.722 -0.158 -1.424 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.299 1.869 -2.176 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.226 1.096 -1.815 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.816 -1.139 -1.010 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.134 1.396 -1.803 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.532 -0.840 -0.996 1.00 0.00 C ATOM 81 CH2 TRP A 69 0.995 0.420 -1.391 1.00 0.00 C ATOM 0 H TRP A 69 -5.105 0.804 0.648 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.357 -2.066 0.248 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.580 -2.179 -1.378 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.898 -1.217 -2.016 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.445 1.501 -2.236 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.249 2.833 -2.506 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.165 -2.115 -0.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.495 2.367 -2.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.240 -1.590 -0.675 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.055 0.625 -1.369 1.00 0.00 H new ATOM 92 N GLN A 70 -3.107 -2.353 1.458 1.00 0.00 N ATOM 93 CA GLN A 70 -2.119 -2.530 2.500 1.00 0.00 C ATOM 94 C GLN A 70 -0.850 -3.110 1.899 1.00 0.00 C ATOM 95 O GLN A 70 -0.912 -4.028 1.083 1.00 0.00 O ATOM 96 CB GLN A 70 -2.659 -3.457 3.591 1.00 0.00 C ATOM 97 CG GLN A 70 -1.876 -3.389 4.890 1.00 0.00 C ATOM 98 CD GLN A 70 -1.758 -4.732 5.575 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.594 -5.095 6.400 1.00 0.00 O ATOM 100 NE2 GLN A 70 -0.714 -5.474 5.248 1.00 0.00 N ATOM 0 H GLN A 70 -3.324 -3.205 0.941 1.00 0.00 H new ATOM 0 HA GLN A 70 -1.895 -1.563 2.950 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.700 -3.202 3.790 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.647 -4.483 3.223 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -0.878 -3.001 4.687 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.361 -2.684 5.565 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.043 -5.135 4.558 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.579 -6.385 5.686 1.00 0.00 H new ATOM 109 N CYS A 71 0.287 -2.572 2.300 1.00 0.00 N ATOM 110 CA CYS A 71 1.557 -2.985 1.747 1.00 0.00 C ATOM 111 C CYS A 71 2.045 -4.257 2.434 1.00 0.00 C ATOM 112 O CYS A 71 1.612 -4.589 3.545 1.00 0.00 O ATOM 113 CB CYS A 71 2.548 -1.822 1.868 1.00 0.00 C ATOM 114 SG CYS A 71 4.287 -2.263 2.206 1.00 0.00 S ATOM 0 H CYS A 71 0.353 -1.844 3.011 1.00 0.00 H new ATOM 0 HA CYS A 71 1.455 -3.230 0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.516 -1.249 0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.203 -1.162 2.664 1.00 0.00 H new ATOM 119 N LYS A 72 2.936 -4.965 1.761 1.00 0.00 N ATOM 120 CA LYS A 72 3.342 -6.296 2.183 1.00 0.00 C ATOM 121 C LYS A 72 4.544 -6.252 3.119 1.00 0.00 C ATOM 122 O LYS A 72 4.854 -7.238 3.789 1.00 0.00 O ATOM 123 CB LYS A 72 3.680 -7.142 0.956 1.00 0.00 C ATOM 124 CG LYS A 72 3.046 -8.522 0.961 1.00 0.00 C ATOM 125 CD LYS A 72 3.055 -9.131 -0.431 1.00 0.00 C ATOM 126 CE LYS A 72 3.383 -10.618 -0.387 1.00 0.00 C ATOM 127 NZ LYS A 72 4.430 -10.988 -1.378 1.00 0.00 N ATOM 0 H LYS A 72 3.396 -4.637 0.912 1.00 0.00 H new ATOM 0 HA LYS A 72 2.510 -6.741 2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.359 -6.609 0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.763 -7.251 0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 72 3.586 -9.172 1.649 1.00 0.00 H new ATOM 0 HG3 LYS A 72 2.021 -8.454 1.325 1.00 0.00 H new ATOM 0 HD2 LYS A 72 2.082 -8.986 -0.899 1.00 0.00 H new ATOM 0 HD3 LYS A 72 3.787 -8.614 -1.051 1.00 0.00 H new ATOM 0 HE2 LYS A 72 3.721 -10.885 0.614 1.00 0.00 H new ATOM 0 HE3 LYS A 72 2.479 -11.195 -0.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 4.623 -12.008 -1.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 4.098 -10.757 -2.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 5.302 -10.458 -1.177 1.00 0.00 H new ATOM 141 N THR A 73 5.222 -5.119 3.168 1.00 0.00 N ATOM 142 CA THR A 73 6.458 -5.027 3.920 1.00 0.00 C ATOM 143 C THR A 73 6.234 -4.544 5.353 1.00 0.00 C ATOM 144 O THR A 73 6.741 -5.147 6.301 1.00 0.00 O ATOM 145 CB THR A 73 7.459 -4.109 3.207 1.00 0.00 C ATOM 146 OG1 THR A 73 7.286 -4.221 1.784 1.00 0.00 O ATOM 147 CG2 THR A 73 8.884 -4.477 3.585 1.00 0.00 C ATOM 0 H THR A 73 4.940 -4.258 2.700 1.00 0.00 H new ATOM 0 HA THR A 73 6.869 -6.035 3.975 1.00 0.00 H new ATOM 0 HB THR A 73 7.274 -3.080 3.516 1.00 0.00 H new ATOM 0 HG1 THR A 73 7.312 -3.329 1.380 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.580 -3.815 3.069 1.00 0.00 H new ATOM 0 HG22 THR A 73 9.013 -4.372 4.662 1.00 0.00 H new ATOM 0 HG23 THR A 73 9.082 -5.509 3.295 1.00 0.00 H new ATOM 155 N CYS A 74 5.467 -3.475 5.521 1.00 0.00 N ATOM 156 CA CYS A 74 5.245 -2.915 6.847 1.00 0.00 C ATOM 157 C CYS A 74 4.000 -3.509 7.485 1.00 0.00 C ATOM 158 O CYS A 74 3.831 -3.460 8.704 1.00 0.00 O ATOM 159 CB CYS A 74 5.108 -1.392 6.776 1.00 0.00 C ATOM 160 SG CYS A 74 3.930 -0.807 5.514 1.00 0.00 S ATOM 0 H CYS A 74 4.993 -2.983 4.764 1.00 0.00 H new ATOM 0 HA CYS A 74 6.110 -3.166 7.461 1.00 0.00 H new ATOM 0 HB2 CYS A 74 4.793 -1.021 7.751 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.087 -0.959 6.571 1.00 0.00 H new ATOM 165 N SER A 75 3.139 -4.080 6.644 1.00 0.00 N ATOM 166 CA SER A 75 1.818 -4.548 7.064 1.00 0.00 C ATOM 167 C SER A 75 0.968 -3.365 7.517 1.00 0.00 C ATOM 168 O SER A 75 -0.008 -3.517 8.255 1.00 0.00 O ATOM 169 CB SER A 75 1.926 -5.607 8.169 1.00 0.00 C ATOM 170 OG SER A 75 3.065 -6.432 7.972 1.00 0.00 O ATOM 0 H SER A 75 3.336 -4.231 5.655 1.00 0.00 H new ATOM 0 HA SER A 75 1.332 -5.021 6.211 1.00 0.00 H new ATOM 0 HB2 SER A 75 1.990 -5.118 9.141 1.00 0.00 H new ATOM 0 HB3 SER A 75 1.025 -6.221 8.179 1.00 0.00 H new ATOM 0 HG SER A 75 3.114 -7.098 8.689 1.00 0.00 H new ATOM 176 N ASN A 76 1.364 -2.182 7.074 1.00 0.00 N ATOM 177 CA ASN A 76 0.608 -0.976 7.326 1.00 0.00 C ATOM 178 C ASN A 76 -0.190 -0.618 6.079 1.00 0.00 C ATOM 179 O ASN A 76 0.308 -0.728 4.956 1.00 0.00 O ATOM 180 CB ASN A 76 1.554 0.163 7.745 1.00 0.00 C ATOM 181 CG ASN A 76 1.361 1.444 6.955 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.563 2.304 7.330 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.107 1.589 5.872 1.00 0.00 N ATOM 0 H ASN A 76 2.216 -2.036 6.532 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.091 -1.136 8.147 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.405 0.375 8.804 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.585 -0.172 7.629 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.034 2.438 5.312 1.00 0.00 H new ATOM 0 HD22 ASN A 76 2.756 0.851 5.597 1.00 0.00 H new ATOM 190 N VAL A 77 -1.438 -0.243 6.269 1.00 0.00 N ATOM 191 CA VAL A 77 -2.277 0.156 5.157 1.00 0.00 C ATOM 192 C VAL A 77 -1.954 1.592 4.763 1.00 0.00 C ATOM 193 O VAL A 77 -1.986 2.499 5.596 1.00 0.00 O ATOM 194 CB VAL A 77 -3.786 -0.016 5.489 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.027 0.064 6.986 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.654 0.994 4.745 1.00 0.00 C ATOM 0 H VAL A 77 -1.894 -0.206 7.181 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.066 -0.497 4.310 1.00 0.00 H new ATOM 0 HB VAL A 77 -4.078 -1.009 5.147 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.091 -0.059 7.190 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -3.467 -0.725 7.487 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -3.697 1.034 7.356 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.700 0.837 5.007 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.357 2.005 5.025 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -4.525 0.863 3.671 1.00 0.00 H new ATOM 206 N ASN A 78 -1.616 1.780 3.495 1.00 0.00 N ATOM 207 CA ASN A 78 -1.214 3.085 2.990 1.00 0.00 C ATOM 208 C ASN A 78 -2.448 3.941 2.719 1.00 0.00 C ATOM 209 O ASN A 78 -3.502 3.712 3.307 1.00 0.00 O ATOM 210 CB ASN A 78 -0.381 2.914 1.714 1.00 0.00 C ATOM 211 CG ASN A 78 1.113 2.849 1.992 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.766 3.875 2.157 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.668 1.646 2.039 1.00 0.00 N ATOM 0 H ASN A 78 -1.612 1.040 2.793 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.603 3.590 3.738 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.691 2.003 1.202 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.585 3.744 1.038 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.668 1.552 2.217 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.095 0.814 1.897 1.00 0.00 H new ATOM 220 N TRP A 79 -2.337 4.923 1.834 1.00 0.00 N ATOM 221 CA TRP A 79 -3.489 5.726 1.484 1.00 0.00 C ATOM 222 C TRP A 79 -4.440 4.892 0.646 1.00 0.00 C ATOM 223 O TRP A 79 -4.042 3.870 0.083 1.00 0.00 O ATOM 224 CB TRP A 79 -3.073 6.987 0.726 1.00 0.00 C ATOM 225 CG TRP A 79 -4.048 8.111 0.875 1.00 0.00 C ATOM 226 CD1 TRP A 79 -4.764 8.422 1.992 1.00 0.00 C ATOM 227 CD2 TRP A 79 -4.420 9.069 -0.122 1.00 0.00 C ATOM 228 NE1 TRP A 79 -5.565 9.509 1.751 1.00 0.00 N ATOM 229 CE2 TRP A 79 -5.371 9.927 0.461 1.00 0.00 C ATOM 230 CE3 TRP A 79 -4.044 9.283 -1.452 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -5.950 10.981 -0.239 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -4.618 10.333 -2.145 1.00 0.00 C ATOM 233 CH2 TRP A 79 -5.562 11.169 -1.537 1.00 0.00 C ATOM 0 H TRP A 79 -1.473 5.176 1.355 1.00 0.00 H new ATOM 0 HA TRP A 79 -3.990 6.043 2.399 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.096 7.312 1.083 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -2.963 6.748 -0.332 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -4.709 7.890 2.930 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -6.202 9.937 2.423 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -3.319 8.640 -1.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -6.680 11.627 0.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -4.334 10.511 -3.172 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -5.993 11.980 -2.105 1.00 0.00 H new ATOM 244 N ALA A 80 -5.681 5.342 0.538 1.00 0.00 N ATOM 245 CA ALA A 80 -6.724 4.592 -0.153 1.00 0.00 C ATOM 246 C ALA A 80 -6.435 4.423 -1.646 1.00 0.00 C ATOM 247 O ALA A 80 -7.213 3.802 -2.365 1.00 0.00 O ATOM 248 CB ALA A 80 -8.066 5.273 0.048 1.00 0.00 C ATOM 0 H ALA A 80 -5.994 6.233 0.924 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.747 3.592 0.281 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.842 4.709 -0.470 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.297 5.314 1.112 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.024 6.285 -0.354 1.00 0.00 H new ATOM 254 N ARG A 81 -5.313 4.971 -2.106 1.00 0.00 N ATOM 255 CA ARG A 81 -4.945 4.884 -3.512 1.00 0.00 C ATOM 256 C ARG A 81 -3.483 5.271 -3.730 1.00 0.00 C ATOM 257 O ARG A 81 -3.140 5.870 -4.750 1.00 0.00 O ATOM 258 CB ARG A 81 -5.841 5.806 -4.337 1.00 0.00 C ATOM 259 CG ARG A 81 -5.937 7.204 -3.754 1.00 0.00 C ATOM 260 CD ARG A 81 -7.384 7.656 -3.626 1.00 0.00 C ATOM 261 NE ARG A 81 -7.797 8.461 -4.770 1.00 0.00 N ATOM 262 CZ ARG A 81 -9.069 8.673 -5.114 1.00 0.00 C ATOM 263 NH1 ARG A 81 -10.057 8.134 -4.405 1.00 0.00 N ATOM 264 NH2 ARG A 81 -9.353 9.413 -6.180 1.00 0.00 N ATOM 0 H ARG A 81 -4.646 5.479 -1.525 1.00 0.00 H new ATOM 0 HA ARG A 81 -5.078 3.850 -3.831 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.454 5.867 -5.354 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.840 5.374 -4.401 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -5.460 7.224 -2.774 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -5.391 7.902 -4.388 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -8.032 6.784 -3.541 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -7.506 8.234 -2.710 1.00 0.00 H new ATOM 0 HE ARG A 81 -7.069 8.888 -5.342 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -9.845 7.555 -3.593 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -11.027 8.300 -4.673 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -8.599 9.819 -6.735 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -10.325 9.576 -6.444 1.00 0.00 H new ATOM 278 N ARG A 82 -2.626 4.948 -2.770 1.00 0.00 N ATOM 279 CA ARG A 82 -1.198 5.224 -2.919 1.00 0.00 C ATOM 280 C ARG A 82 -0.629 4.386 -4.059 1.00 0.00 C ATOM 281 O ARG A 82 -1.025 3.238 -4.246 1.00 0.00 O ATOM 282 CB ARG A 82 -0.439 4.924 -1.623 1.00 0.00 C ATOM 283 CG ARG A 82 -0.285 6.129 -0.707 1.00 0.00 C ATOM 284 CD ARG A 82 1.061 6.132 0.006 1.00 0.00 C ATOM 285 NE ARG A 82 2.149 6.582 -0.860 1.00 0.00 N ATOM 286 CZ ARG A 82 2.704 7.792 -0.795 1.00 0.00 C ATOM 287 NH1 ARG A 82 2.291 8.664 0.116 1.00 0.00 N ATOM 288 NH2 ARG A 82 3.677 8.124 -1.635 1.00 0.00 N ATOM 0 H ARG A 82 -2.887 4.501 -1.891 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.076 6.283 -3.146 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -0.960 4.133 -1.083 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.550 4.541 -1.873 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.389 7.044 -1.290 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -1.087 6.129 0.031 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.004 6.780 0.880 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.280 5.127 0.368 1.00 0.00 H new ATOM 0 HE ARG A 82 2.506 5.929 -1.558 1.00 0.00 H new ATOM 0 HH11 ARG A 82 1.548 8.408 0.767 1.00 0.00 H new ATOM 0 HH12 ARG A 82 2.716 9.590 0.165 1.00 0.00 H new ATOM 0 HH21 ARG A 82 4.001 7.453 -2.331 1.00 0.00 H new ATOM 0 HH22 ARG A 82 4.101 9.050 -1.584 1.00 0.00 H new ATOM 302 N SER A 83 0.279 4.962 -4.827 1.00 0.00 N ATOM 303 CA SER A 83 0.911 4.243 -5.923 1.00 0.00 C ATOM 304 C SER A 83 1.904 3.221 -5.377 1.00 0.00 C ATOM 305 O SER A 83 2.054 2.117 -5.912 1.00 0.00 O ATOM 306 CB SER A 83 1.616 5.233 -6.848 1.00 0.00 C ATOM 307 OG SER A 83 1.223 6.566 -6.554 1.00 0.00 O ATOM 0 H SER A 83 0.596 5.925 -4.713 1.00 0.00 H new ATOM 0 HA SER A 83 0.148 3.711 -6.492 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.696 5.135 -6.738 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.379 5.000 -7.886 1.00 0.00 H new ATOM 0 HG SER A 83 1.687 7.184 -7.156 1.00 0.00 H new ATOM 313 N GLU A 84 2.566 3.606 -4.297 1.00 0.00 N ATOM 314 CA GLU A 84 3.513 2.748 -3.608 1.00 0.00 C ATOM 315 C GLU A 84 3.516 3.107 -2.128 1.00 0.00 C ATOM 316 O GLU A 84 2.977 4.151 -1.751 1.00 0.00 O ATOM 317 CB GLU A 84 4.920 2.908 -4.200 1.00 0.00 C ATOM 318 CG GLU A 84 5.365 4.355 -4.358 1.00 0.00 C ATOM 319 CD GLU A 84 5.231 4.867 -5.781 1.00 0.00 C ATOM 320 OE1 GLU A 84 5.190 4.046 -6.722 1.00 0.00 O ATOM 321 OE2 GLU A 84 5.169 6.099 -5.964 1.00 0.00 O ATOM 0 H GLU A 84 2.460 4.528 -3.873 1.00 0.00 H new ATOM 0 HA GLU A 84 3.215 1.707 -3.733 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.633 2.387 -3.561 1.00 0.00 H new ATOM 0 HB3 GLU A 84 4.950 2.421 -5.175 1.00 0.00 H new ATOM 0 HG2 GLU A 84 4.773 4.985 -3.694 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.404 4.446 -4.042 1.00 0.00 H new ATOM 328 N CYS A 85 4.088 2.246 -1.298 1.00 0.00 N ATOM 329 CA CYS A 85 4.171 2.505 0.133 1.00 0.00 C ATOM 330 C CYS A 85 4.980 3.774 0.400 1.00 0.00 C ATOM 331 O CYS A 85 5.892 4.111 -0.354 1.00 0.00 O ATOM 332 CB CYS A 85 4.811 1.311 0.860 1.00 0.00 C ATOM 333 SG CYS A 85 4.794 1.450 2.682 1.00 0.00 S ATOM 0 H CYS A 85 4.502 1.361 -1.591 1.00 0.00 H new ATOM 0 HA CYS A 85 3.160 2.646 0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.287 0.400 0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.843 1.205 0.524 1.00 0.00 H new ATOM 338 N ASN A 86 4.636 4.483 1.463 1.00 0.00 N ATOM 339 CA ASN A 86 5.419 5.638 1.877 1.00 0.00 C ATOM 340 C ASN A 86 6.315 5.267 3.047 1.00 0.00 C ATOM 341 O ASN A 86 7.002 6.114 3.614 1.00 0.00 O ATOM 342 CB ASN A 86 4.524 6.832 2.244 1.00 0.00 C ATOM 343 CG ASN A 86 3.483 6.522 3.307 1.00 0.00 C ATOM 344 OD1 ASN A 86 2.284 6.560 3.038 1.00 0.00 O ATOM 345 ND2 ASN A 86 3.921 6.249 4.529 1.00 0.00 N ATOM 0 H ASN A 86 3.827 4.282 2.051 1.00 0.00 H new ATOM 0 HA ASN A 86 6.038 5.942 1.033 1.00 0.00 H new ATOM 0 HB2 ASN A 86 5.153 7.650 2.594 1.00 0.00 H new ATOM 0 HB3 ASN A 86 4.017 7.182 1.345 1.00 0.00 H new ATOM 0 HD21 ASN A 86 3.256 6.063 5.279 1.00 0.00 H new ATOM 0 HD22 ASN A 86 4.923 6.225 4.718 1.00 0.00 H new ATOM 352 N MET A 87 6.286 3.998 3.421 1.00 0.00 N ATOM 353 CA MET A 87 7.140 3.499 4.487 1.00 0.00 C ATOM 354 C MET A 87 8.246 2.642 3.895 1.00 0.00 C ATOM 355 O MET A 87 9.431 2.913 4.087 1.00 0.00 O ATOM 356 CB MET A 87 6.328 2.685 5.499 1.00 0.00 C ATOM 357 CG MET A 87 5.733 3.520 6.621 1.00 0.00 C ATOM 358 SD MET A 87 6.723 3.468 8.127 1.00 0.00 S ATOM 359 CE MET A 87 7.842 4.836 7.838 1.00 0.00 C ATOM 0 H MET A 87 5.679 3.294 3.001 1.00 0.00 H new ATOM 0 HA MET A 87 7.580 4.349 5.009 1.00 0.00 H new ATOM 0 HB2 MET A 87 5.522 2.171 4.975 1.00 0.00 H new ATOM 0 HB3 MET A 87 6.969 1.916 5.931 1.00 0.00 H new ATOM 0 HG2 MET A 87 5.639 4.554 6.288 1.00 0.00 H new ATOM 0 HG3 MET A 87 4.727 3.163 6.840 1.00 0.00 H new ATOM 0 HE1 MET A 87 8.335 5.106 8.772 1.00 0.00 H new ATOM 0 HE2 MET A 87 8.592 4.544 7.103 1.00 0.00 H new ATOM 0 HE3 MET A 87 7.281 5.692 7.463 1.00 0.00 H new ATOM 369 N CYS A 88 7.847 1.626 3.148 1.00 0.00 N ATOM 370 CA CYS A 88 8.788 0.722 2.511 1.00 0.00 C ATOM 371 C CYS A 88 9.032 1.133 1.066 1.00 0.00 C ATOM 372 O CYS A 88 10.006 0.709 0.442 1.00 0.00 O ATOM 373 CB CYS A 88 8.234 -0.697 2.567 1.00 0.00 C ATOM 374 SG CYS A 88 7.262 -1.031 4.067 1.00 0.00 S ATOM 0 H CYS A 88 6.868 1.406 2.967 1.00 0.00 H new ATOM 0 HA CYS A 88 9.740 0.765 3.041 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.609 -0.870 1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 88 9.061 -1.405 2.513 1.00 0.00 H new ATOM 379 N ASN A 89 8.121 1.954 0.550 1.00 0.00 N ATOM 380 CA ASN A 89 8.170 2.431 -0.832 1.00 0.00 C ATOM 381 C ASN A 89 8.010 1.278 -1.813 1.00 0.00 C ATOM 382 O ASN A 89 8.458 1.348 -2.958 1.00 0.00 O ATOM 383 CB ASN A 89 9.461 3.203 -1.110 1.00 0.00 C ATOM 384 CG ASN A 89 9.248 4.374 -2.056 1.00 0.00 C ATOM 385 OD1 ASN A 89 10.031 4.588 -2.980 1.00 0.00 O ATOM 386 ND2 ASN A 89 8.196 5.150 -1.828 1.00 0.00 N ATOM 0 H ASN A 89 7.325 2.309 1.079 1.00 0.00 H new ATOM 0 HA ASN A 89 7.334 3.117 -0.972 1.00 0.00 H new ATOM 0 HB2 ASN A 89 9.870 3.570 -0.169 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.201 2.526 -1.537 1.00 0.00 H new ATOM 0 HD21 ASN A 89 8.016 5.954 -2.429 1.00 0.00 H new ATOM 0 HD22 ASN A 89 7.568 4.942 -1.052 1.00 0.00 H new ATOM 393 N THR A 90 7.372 0.216 -1.345 1.00 0.00 N ATOM 394 CA THR A 90 7.049 -0.925 -2.178 1.00 0.00 C ATOM 395 C THR A 90 5.922 -0.560 -3.135 1.00 0.00 C ATOM 396 O THR A 90 4.882 -0.065 -2.703 1.00 0.00 O ATOM 397 CB THR A 90 6.612 -2.121 -1.307 1.00 0.00 C ATOM 398 OG1 THR A 90 7.491 -2.251 -0.179 1.00 0.00 O ATOM 399 CG2 THR A 90 6.604 -3.417 -2.103 1.00 0.00 C ATOM 0 H THR A 90 7.065 0.124 -0.377 1.00 0.00 H new ATOM 0 HA THR A 90 7.937 -1.204 -2.745 1.00 0.00 H new ATOM 0 HB THR A 90 5.596 -1.930 -0.962 1.00 0.00 H new ATOM 0 HG1 THR A 90 8.095 -3.010 -0.320 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.291 -4.238 -1.458 1.00 0.00 H new ATOM 0 HG22 THR A 90 5.909 -3.327 -2.938 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.606 -3.616 -2.484 1.00 0.00 H new ATOM 407 N PRO A 91 6.125 -0.749 -4.448 1.00 0.00 N ATOM 408 CA PRO A 91 5.075 -0.518 -5.438 1.00 0.00 C ATOM 409 C PRO A 91 3.835 -1.340 -5.113 1.00 0.00 C ATOM 410 O PRO A 91 3.960 -2.525 -4.795 1.00 0.00 O ATOM 411 CB PRO A 91 5.705 -0.979 -6.756 1.00 0.00 C ATOM 412 CG PRO A 91 7.175 -0.911 -6.527 1.00 0.00 C ATOM 413 CD PRO A 91 7.385 -1.195 -5.066 1.00 0.00 C ATOM 0 HA PRO A 91 4.747 0.521 -5.470 1.00 0.00 H new ATOM 0 HB2 PRO A 91 5.392 -1.992 -7.010 1.00 0.00 H new ATOM 0 HB3 PRO A 91 5.405 -0.336 -7.583 1.00 0.00 H new ATOM 0 HG2 PRO A 91 7.699 -1.640 -7.145 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.565 0.071 -6.793 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.569 -2.254 -4.885 1.00 0.00 H new ATOM 0 HD3 PRO A 91 8.242 -0.650 -4.670 1.00 0.00 H new ATOM 421 N LYS A 92 2.663 -0.689 -5.216 1.00 0.00 N ATOM 422 CA LYS A 92 1.360 -1.229 -4.777 1.00 0.00 C ATOM 423 C LYS A 92 1.347 -2.745 -4.608 1.00 0.00 C ATOM 424 O LYS A 92 1.274 -3.249 -3.488 1.00 0.00 O ATOM 425 CB LYS A 92 0.262 -0.817 -5.758 1.00 0.00 C ATOM 426 CG LYS A 92 -1.105 -0.711 -5.107 1.00 0.00 C ATOM 427 CD LYS A 92 -1.991 0.296 -5.820 1.00 0.00 C ATOM 428 CE LYS A 92 -3.426 0.209 -5.331 1.00 0.00 C ATOM 429 NZ LYS A 92 -4.403 0.461 -6.421 1.00 0.00 N ATOM 0 H LYS A 92 2.592 0.247 -5.615 1.00 0.00 H new ATOM 0 HA LYS A 92 1.175 -0.802 -3.791 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.522 0.143 -6.203 1.00 0.00 H new ATOM 0 HB3 LYS A 92 0.217 -1.543 -6.570 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.587 -1.688 -5.113 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -0.989 -0.419 -4.063 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.608 1.303 -5.654 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -1.959 0.116 -6.895 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -3.605 -0.779 -4.906 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.581 0.933 -4.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.370 0.392 -6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.251 1.413 -6.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.274 -0.245 -7.173 1.00 0.00 H new ATOM 443 N TYR A 93 1.411 -3.470 -5.713 1.00 0.00 N ATOM 444 CA TYR A 93 1.484 -4.917 -5.648 1.00 0.00 C ATOM 445 C TYR A 93 2.637 -5.439 -6.489 1.00 0.00 C ATOM 446 O TYR A 93 2.446 -5.964 -7.588 1.00 0.00 O ATOM 447 CB TYR A 93 0.161 -5.543 -6.079 1.00 0.00 C ATOM 448 CG TYR A 93 -0.752 -5.814 -4.910 1.00 0.00 C ATOM 449 CD1 TYR A 93 -0.519 -6.892 -4.067 1.00 0.00 C ATOM 450 CD2 TYR A 93 -1.835 -4.989 -4.642 1.00 0.00 C ATOM 451 CE1 TYR A 93 -1.342 -7.143 -2.989 1.00 0.00 C ATOM 452 CE2 TYR A 93 -2.665 -5.233 -3.565 1.00 0.00 C ATOM 453 CZ TYR A 93 -2.412 -6.313 -2.742 1.00 0.00 C ATOM 454 OH TYR A 93 -3.234 -6.566 -1.667 1.00 0.00 O ATOM 0 H TYR A 93 1.414 -3.083 -6.657 1.00 0.00 H new ATOM 0 HA TYR A 93 1.670 -5.204 -4.613 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.341 -4.878 -6.782 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.358 -6.476 -6.607 1.00 0.00 H new ATOM 0 HD1 TYR A 93 0.320 -7.545 -4.258 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.032 -4.144 -5.285 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.148 -7.986 -2.342 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -3.506 -4.584 -3.368 1.00 0.00 H new ATOM 0 HH TYR A 93 -3.941 -5.889 -1.630 1.00 0.00 H new ATOM 464 N ALA A 94 3.842 -5.259 -5.970 1.00 0.00 N ATOM 465 CA ALA A 94 5.040 -5.764 -6.614 1.00 0.00 C ATOM 466 C ALA A 94 5.580 -6.972 -5.859 1.00 0.00 C ATOM 467 O ALA A 94 5.957 -6.870 -4.688 1.00 0.00 O ATOM 468 CB ALA A 94 6.099 -4.676 -6.697 1.00 0.00 C ATOM 0 H ALA A 94 4.014 -4.762 -5.096 1.00 0.00 H new ATOM 0 HA ALA A 94 4.782 -6.074 -7.627 1.00 0.00 H new ATOM 0 HB1 ALA A 94 6.991 -5.072 -7.183 1.00 0.00 H new ATOM 0 HB2 ALA A 94 5.714 -3.836 -7.275 1.00 0.00 H new ATOM 0 HB3 ALA A 94 6.353 -4.338 -5.692 1.00 0.00 H new ATOM 474 N LYS A 95 5.604 -8.112 -6.524 1.00 0.00 N ATOM 475 CA LYS A 95 6.124 -9.329 -5.932 1.00 0.00 C ATOM 476 C LYS A 95 7.003 -10.056 -6.941 1.00 0.00 C ATOM 477 O LYS A 95 6.676 -10.013 -8.147 1.00 0.00 O ATOM 478 CB LYS A 95 4.976 -10.226 -5.442 1.00 0.00 C ATOM 479 CG LYS A 95 4.470 -11.233 -6.466 1.00 0.00 C ATOM 480 CD LYS A 95 3.380 -10.641 -7.347 1.00 0.00 C ATOM 481 CE LYS A 95 3.345 -11.305 -8.712 1.00 0.00 C ATOM 482 NZ LYS A 95 4.668 -11.256 -9.391 1.00 0.00 N ATOM 483 OXT LYS A 95 8.031 -10.630 -6.528 1.00 0.00 O ATOM 0 H LYS A 95 5.267 -8.220 -7.481 1.00 0.00 H new ATOM 0 HA LYS A 95 6.733 -9.074 -5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 95 5.309 -10.766 -4.556 1.00 0.00 H new ATOM 0 HB3 LYS A 95 4.144 -9.592 -5.135 1.00 0.00 H new ATOM 0 HG2 LYS A 95 5.300 -11.567 -7.089 1.00 0.00 H new ATOM 0 HG3 LYS A 95 4.084 -12.113 -5.951 1.00 0.00 H new ATOM 0 HD2 LYS A 95 2.412 -10.759 -6.859 1.00 0.00 H new ATOM 0 HD3 LYS A 95 3.548 -9.571 -7.466 1.00 0.00 H new ATOM 0 HE2 LYS A 95 3.033 -12.343 -8.602 1.00 0.00 H new ATOM 0 HE3 LYS A 95 2.599 -10.812 -9.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 4.529 -11.109 -10.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 5.229 -10.472 -9.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 5.171 -12.153 -9.236 1.00 0.00 H new TER 497 LYS A 95 HETATM 498 ZN ZN A 96 5.070 -0.661 3.594 1.00 0.00 ZN