USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 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 86 ASN : amide:sc= -0.326 K(o=-0.33,f=-1) USER MOD Set 1.2: A 87 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 73 THR OG1 : rot 151:sc= 1.36 USER MOD Set 2.2: A 90 THR OG1 : rot 79:sc= 1.2 USER MOD Single : A 64 SER OG : rot 180:sc= 0.0874 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.886 K(o=-0.89,f=-1.8!) USER MOD Single : A 70 GLN : amide:sc= 1.17 K(o=1.2,f=-0.024) 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= 0 X(o=0,f=-0.0036) USER MOD Single : A 78 ASN : amide:sc= 0.742 K(o=0.74,f=-0.48) USER MOD Single : A 83 SER OG : rot 180:sc= 0.178 USER MOD Single : A 89 ASN : amide:sc= -0.51 X(o=-0.51,f=-0.37) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 TYR OH : rot 180:sc= 0.117 USER MOD Single : A 95 LYS NZ :NH3+ -144:sc= 1.26 (180deg=-0.307) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -13.505 -4.417 6.069 1.00 0.00 N ATOM 2 CA GLY A 63 -13.599 -5.691 5.321 1.00 0.00 C ATOM 3 C GLY A 63 -12.407 -5.906 4.410 1.00 0.00 C ATOM 4 O GLY A 63 -11.257 -5.824 4.846 1.00 0.00 O ATOM 0 HA2 GLY A 63 -13.671 -6.520 6.025 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -14.514 -5.696 4.728 1.00 0.00 H new ATOM 10 N SER A 64 -12.677 -6.145 3.133 1.00 0.00 N ATOM 11 CA SER A 64 -11.632 -6.431 2.154 1.00 0.00 C ATOM 12 C SER A 64 -10.971 -5.153 1.636 1.00 0.00 C ATOM 13 O SER A 64 -10.169 -5.203 0.703 1.00 0.00 O ATOM 14 CB SER A 64 -12.227 -7.215 0.983 1.00 0.00 C ATOM 15 OG SER A 64 -13.630 -7.015 0.897 1.00 0.00 O ATOM 0 H SER A 64 -13.621 -6.147 2.747 1.00 0.00 H new ATOM 0 HA SER A 64 -10.864 -7.024 2.650 1.00 0.00 H new ATOM 0 HB2 SER A 64 -11.754 -6.901 0.053 1.00 0.00 H new ATOM 0 HB3 SER A 64 -12.014 -8.277 1.106 1.00 0.00 H new ATOM 0 HG SER A 64 -13.987 -7.525 0.140 1.00 0.00 H new ATOM 21 N SER A 65 -11.302 -4.022 2.264 1.00 0.00 N ATOM 22 CA SER A 65 -10.816 -2.706 1.845 1.00 0.00 C ATOM 23 C SER A 65 -11.402 -2.325 0.483 1.00 0.00 C ATOM 24 O SER A 65 -11.116 -2.964 -0.529 1.00 0.00 O ATOM 25 CB SER A 65 -9.281 -2.668 1.805 1.00 0.00 C ATOM 26 OG SER A 65 -8.722 -3.258 2.971 1.00 0.00 O ATOM 0 H SER A 65 -11.915 -3.993 3.078 1.00 0.00 H new ATOM 0 HA SER A 65 -11.149 -1.975 2.581 1.00 0.00 H new ATOM 0 HB2 SER A 65 -8.924 -3.196 0.920 1.00 0.00 H new ATOM 0 HB3 SER A 65 -8.942 -1.636 1.718 1.00 0.00 H new ATOM 0 HG SER A 65 -7.744 -3.222 2.919 1.00 0.00 H new ATOM 32 N ALA A 66 -12.235 -1.289 0.471 1.00 0.00 N ATOM 33 CA ALA A 66 -12.914 -0.853 -0.748 1.00 0.00 C ATOM 34 C ALA A 66 -11.914 -0.516 -1.853 1.00 0.00 C ATOM 35 O ALA A 66 -11.789 -1.247 -2.837 1.00 0.00 O ATOM 36 CB ALA A 66 -13.802 0.345 -0.446 1.00 0.00 C ATOM 0 H ALA A 66 -12.458 -0.732 1.296 1.00 0.00 H new ATOM 0 HA ALA A 66 -13.534 -1.675 -1.106 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -14.305 0.665 -1.359 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -14.546 0.067 0.300 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -13.192 1.163 -0.063 1.00 0.00 H new ATOM 42 N ASN A 67 -11.210 0.593 -1.682 1.00 0.00 N ATOM 43 CA ASN A 67 -10.182 1.005 -2.638 1.00 0.00 C ATOM 44 C ASN A 67 -8.801 0.844 -2.019 1.00 0.00 C ATOM 45 O ASN A 67 -7.794 0.706 -2.721 1.00 0.00 O ATOM 46 CB ASN A 67 -10.402 2.466 -3.054 1.00 0.00 C ATOM 47 CG ASN A 67 -9.940 2.759 -4.471 1.00 0.00 C ATOM 48 OD1 ASN A 67 -9.932 1.877 -5.332 1.00 0.00 O ATOM 49 ND2 ASN A 67 -9.567 4.005 -4.729 1.00 0.00 N ATOM 0 H ASN A 67 -11.329 1.227 -0.892 1.00 0.00 H new ATOM 0 HA ASN A 67 -10.251 0.372 -3.523 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -11.462 2.707 -2.967 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -9.869 3.118 -2.362 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -9.260 4.261 -5.667 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -9.588 4.707 -3.989 1.00 0.00 H new ATOM 56 N ASP A 68 -8.783 0.825 -0.690 1.00 0.00 N ATOM 57 CA ASP A 68 -7.546 0.811 0.088 1.00 0.00 C ATOM 58 C ASP A 68 -6.751 -0.467 -0.134 1.00 0.00 C ATOM 59 O ASP A 68 -7.260 -1.443 -0.688 1.00 0.00 O ATOM 60 CB ASP A 68 -7.878 0.945 1.571 1.00 0.00 C ATOM 61 CG ASP A 68 -7.220 2.145 2.206 1.00 0.00 C ATOM 62 OD1 ASP A 68 -6.013 2.344 1.992 1.00 0.00 O ATOM 63 OD2 ASP A 68 -7.917 2.891 2.927 1.00 0.00 O ATOM 0 H ASP A 68 -9.628 0.819 -0.119 1.00 0.00 H new ATOM 0 HA ASP A 68 -6.934 1.650 -0.244 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -8.959 1.021 1.692 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.561 0.042 2.094 1.00 0.00 H new ATOM 68 N TRP A 69 -5.506 -0.459 0.313 1.00 0.00 N ATOM 69 CA TRP A 69 -4.635 -1.597 0.155 1.00 0.00 C ATOM 70 C TRP A 69 -3.655 -1.696 1.323 1.00 0.00 C ATOM 71 O TRP A 69 -3.497 -0.747 2.093 1.00 0.00 O ATOM 72 CB TRP A 69 -3.885 -1.491 -1.169 1.00 0.00 C ATOM 73 CG TRP A 69 -2.972 -0.310 -1.273 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.317 0.982 -1.560 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.551 -0.322 -1.113 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.196 1.771 -1.582 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.099 0.995 -1.307 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.619 -1.320 -0.817 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.245 1.337 -1.216 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.715 -0.977 -0.731 1.00 0.00 C ATOM 81 CH2 TRP A 69 1.135 0.339 -0.928 1.00 0.00 C ATOM 0 H TRP A 69 -5.079 0.334 0.792 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.239 -2.504 0.148 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.301 -2.400 -1.315 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.611 -1.445 -1.981 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.323 1.329 -1.742 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.180 2.773 -1.772 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -0.936 -2.340 -0.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.575 2.354 -1.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.446 -1.740 -0.507 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.186 0.575 -0.851 1.00 0.00 H new ATOM 92 N GLN A 70 -2.988 -2.837 1.437 1.00 0.00 N ATOM 93 CA GLN A 70 -2.098 -3.095 2.558 1.00 0.00 C ATOM 94 C GLN A 70 -0.708 -3.479 2.062 1.00 0.00 C ATOM 95 O GLN A 70 -0.557 -4.425 1.284 1.00 0.00 O ATOM 96 CB GLN A 70 -2.670 -4.215 3.431 1.00 0.00 C ATOM 97 CG GLN A 70 -1.750 -4.641 4.565 1.00 0.00 C ATOM 98 CD GLN A 70 -1.579 -6.145 4.640 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.540 -6.887 4.832 1.00 0.00 O ATOM 100 NE2 GLN A 70 -0.353 -6.605 4.480 1.00 0.00 N ATOM 0 H GLN A 70 -3.048 -3.600 0.763 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.014 -2.185 3.152 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.620 -3.886 3.851 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.882 -5.080 2.803 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -0.774 -4.174 4.432 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.151 -4.277 5.511 1.00 0.00 H new ATOM 0 HE21 GLN A 70 0.419 -5.957 4.323 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.177 -7.609 4.514 1.00 0.00 H new ATOM 109 N CYS A 71 0.294 -2.736 2.515 1.00 0.00 N ATOM 110 CA CYS A 71 1.672 -3.014 2.176 1.00 0.00 C ATOM 111 C CYS A 71 2.106 -4.357 2.763 1.00 0.00 C ATOM 112 O CYS A 71 1.593 -4.791 3.798 1.00 0.00 O ATOM 113 CB CYS A 71 2.543 -1.862 2.682 1.00 0.00 C ATOM 114 SG CYS A 71 3.957 -2.349 3.724 1.00 0.00 S ATOM 0 H CYS A 71 0.169 -1.928 3.125 1.00 0.00 H new ATOM 0 HA CYS A 71 1.786 -3.090 1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.921 -1.310 1.822 1.00 0.00 H new ATOM 0 HB3 CYS A 71 1.914 -1.176 3.250 1.00 0.00 H new ATOM 119 N LYS A 72 3.039 -5.019 2.098 1.00 0.00 N ATOM 120 CA LYS A 72 3.441 -6.361 2.494 1.00 0.00 C ATOM 121 C LYS A 72 4.750 -6.354 3.283 1.00 0.00 C ATOM 122 O LYS A 72 5.268 -7.411 3.646 1.00 0.00 O ATOM 123 CB LYS A 72 3.573 -7.257 1.260 1.00 0.00 C ATOM 124 CG LYS A 72 4.659 -6.816 0.294 1.00 0.00 C ATOM 125 CD LYS A 72 4.307 -7.192 -1.134 1.00 0.00 C ATOM 126 CE LYS A 72 4.667 -8.638 -1.433 1.00 0.00 C ATOM 127 NZ LYS A 72 5.551 -8.751 -2.620 1.00 0.00 N ATOM 0 H LYS A 72 3.531 -4.651 1.284 1.00 0.00 H new ATOM 0 HA LYS A 72 2.665 -6.758 3.148 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.780 -8.277 1.584 1.00 0.00 H new ATOM 0 HB3 LYS A 72 2.619 -7.278 0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 72 4.797 -5.737 0.366 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.606 -7.278 0.572 1.00 0.00 H new ATOM 0 HD2 LYS A 72 3.240 -7.040 -1.299 1.00 0.00 H new ATOM 0 HD3 LYS A 72 4.834 -6.534 -1.825 1.00 0.00 H new ATOM 0 HE2 LYS A 72 5.163 -9.076 -0.567 1.00 0.00 H new ATOM 0 HE3 LYS A 72 3.756 -9.212 -1.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 5.775 -9.752 -2.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 5.067 -8.356 -3.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 6.431 -8.224 -2.449 1.00 0.00 H new ATOM 141 N THR A 73 5.280 -5.173 3.550 1.00 0.00 N ATOM 142 CA THR A 73 6.529 -5.055 4.290 1.00 0.00 C ATOM 143 C THR A 73 6.264 -4.539 5.696 1.00 0.00 C ATOM 144 O THR A 73 6.454 -5.255 6.678 1.00 0.00 O ATOM 145 CB THR A 73 7.514 -4.116 3.580 1.00 0.00 C ATOM 146 OG1 THR A 73 7.249 -4.109 2.171 1.00 0.00 O ATOM 147 CG2 THR A 73 8.949 -4.550 3.833 1.00 0.00 C ATOM 0 H THR A 73 4.868 -4.284 3.267 1.00 0.00 H new ATOM 0 HA THR A 73 6.974 -6.048 4.343 1.00 0.00 H new ATOM 0 HB THR A 73 7.382 -3.110 3.979 1.00 0.00 H new ATOM 0 HG1 THR A 73 7.502 -3.240 1.795 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.630 -3.871 3.321 1.00 0.00 H new ATOM 0 HG22 THR A 73 9.152 -4.528 4.904 1.00 0.00 H new ATOM 0 HG23 THR A 73 9.095 -5.562 3.456 1.00 0.00 H new ATOM 155 N CYS A 74 5.786 -3.306 5.777 1.00 0.00 N ATOM 156 CA CYS A 74 5.421 -2.704 7.041 1.00 0.00 C ATOM 157 C CYS A 74 4.047 -3.207 7.464 1.00 0.00 C ATOM 158 O CYS A 74 3.648 -3.060 8.622 1.00 0.00 O ATOM 159 CB CYS A 74 5.398 -1.175 6.917 1.00 0.00 C ATOM 160 SG CYS A 74 6.523 -0.495 5.650 1.00 0.00 S ATOM 0 H CYS A 74 5.642 -2.700 4.969 1.00 0.00 H new ATOM 0 HA CYS A 74 6.160 -2.982 7.793 1.00 0.00 H new ATOM 0 HB2 CYS A 74 4.381 -0.858 6.688 1.00 0.00 H new ATOM 0 HB3 CYS A 74 5.657 -0.742 7.883 1.00 0.00 H new ATOM 165 N SER A 75 3.336 -3.801 6.502 1.00 0.00 N ATOM 166 CA SER A 75 1.969 -4.274 6.707 1.00 0.00 C ATOM 167 C SER A 75 1.076 -3.093 7.041 1.00 0.00 C ATOM 168 O SER A 75 0.121 -3.197 7.813 1.00 0.00 O ATOM 169 CB SER A 75 1.919 -5.338 7.805 1.00 0.00 C ATOM 170 OG SER A 75 3.090 -6.137 7.776 1.00 0.00 O ATOM 0 H SER A 75 3.693 -3.966 5.561 1.00 0.00 H new ATOM 0 HA SER A 75 1.607 -4.741 5.791 1.00 0.00 H new ATOM 0 HB2 SER A 75 1.822 -4.859 8.779 1.00 0.00 H new ATOM 0 HB3 SER A 75 1.039 -5.967 7.670 1.00 0.00 H new ATOM 0 HG SER A 75 3.043 -6.812 8.485 1.00 0.00 H new ATOM 176 N ASN A 76 1.405 -1.968 6.432 1.00 0.00 N ATOM 177 CA ASN A 76 0.729 -0.714 6.699 1.00 0.00 C ATOM 178 C ASN A 76 -0.286 -0.417 5.610 1.00 0.00 C ATOM 179 O ASN A 76 0.029 -0.477 4.419 1.00 0.00 O ATOM 180 CB ASN A 76 1.761 0.418 6.791 1.00 0.00 C ATOM 181 CG ASN A 76 1.162 1.802 6.588 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.220 2.195 7.273 1.00 0.00 O ATOM 183 ND2 ASN A 76 1.714 2.550 5.644 1.00 0.00 N ATOM 0 H ASN A 76 2.149 -1.899 5.738 1.00 0.00 H new ATOM 0 HA ASN A 76 0.199 -0.791 7.648 1.00 0.00 H new ATOM 0 HB2 ASN A 76 2.245 0.380 7.767 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.537 0.253 6.044 1.00 0.00 H new ATOM 0 HD21 ASN A 76 1.358 3.489 5.464 1.00 0.00 H new ATOM 0 HD22 ASN A 76 2.495 2.187 5.097 1.00 0.00 H new ATOM 190 N VAL A 77 -1.507 -0.123 6.017 1.00 0.00 N ATOM 191 CA VAL A 77 -2.523 0.318 5.086 1.00 0.00 C ATOM 192 C VAL A 77 -2.295 1.791 4.792 1.00 0.00 C ATOM 193 O VAL A 77 -2.466 2.641 5.671 1.00 0.00 O ATOM 194 CB VAL A 77 -3.946 0.101 5.641 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.996 0.525 4.629 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.146 -1.354 6.050 1.00 0.00 C ATOM 0 H VAL A 77 -1.817 -0.182 6.987 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.444 -0.273 4.173 1.00 0.00 H new ATOM 0 HB VAL A 77 -4.063 0.726 6.527 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.990 0.361 5.046 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -4.870 1.582 4.395 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -4.883 -0.064 3.719 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.156 -1.487 6.439 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.003 -1.999 5.183 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -3.422 -1.618 6.821 1.00 0.00 H new ATOM 206 N ASN A 78 -1.883 2.073 3.566 1.00 0.00 N ATOM 207 CA ASN A 78 -1.470 3.415 3.176 1.00 0.00 C ATOM 208 C ASN A 78 -2.689 4.291 2.900 1.00 0.00 C ATOM 209 O ASN A 78 -3.636 4.314 3.682 1.00 0.00 O ATOM 210 CB ASN A 78 -0.574 3.335 1.937 1.00 0.00 C ATOM 211 CG ASN A 78 0.906 3.301 2.275 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.550 4.345 2.376 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.454 2.104 2.448 1.00 0.00 N ATOM 0 H ASN A 78 -1.825 1.384 2.816 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.908 3.867 3.993 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.831 2.442 1.367 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.775 4.192 1.295 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.446 2.025 2.674 1.00 0.00 H new ATOM 0 HD22 ASN A 78 0.883 1.264 2.355 1.00 0.00 H new ATOM 220 N TRP A 79 -2.665 5.021 1.795 1.00 0.00 N ATOM 221 CA TRP A 79 -3.814 5.789 1.381 1.00 0.00 C ATOM 222 C TRP A 79 -4.669 4.898 0.500 1.00 0.00 C ATOM 223 O TRP A 79 -4.153 3.932 -0.070 1.00 0.00 O ATOM 224 CB TRP A 79 -3.357 7.052 0.636 1.00 0.00 C ATOM 225 CG TRP A 79 -4.469 7.922 0.132 1.00 0.00 C ATOM 226 CD1 TRP A 79 -5.624 8.247 0.785 1.00 0.00 C ATOM 227 CD2 TRP A 79 -4.521 8.587 -1.135 1.00 0.00 C ATOM 228 NE1 TRP A 79 -6.397 9.060 -0.005 1.00 0.00 N ATOM 229 CE2 TRP A 79 -5.739 9.287 -1.189 1.00 0.00 C ATOM 230 CE3 TRP A 79 -3.656 8.657 -2.232 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -6.113 10.048 -2.296 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -4.028 9.411 -3.328 1.00 0.00 C ATOM 233 CH2 TRP A 79 -5.248 10.098 -3.353 1.00 0.00 C ATOM 0 H TRP A 79 -1.859 5.093 1.174 1.00 0.00 H new ATOM 0 HA TRP A 79 -4.399 6.117 2.240 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.727 7.641 1.302 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -2.736 6.754 -0.209 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -5.890 7.913 1.777 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -7.312 9.435 0.246 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -2.713 8.130 -2.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -7.053 10.579 -2.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -3.367 9.472 -4.180 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -5.511 10.679 -4.225 1.00 0.00 H new ATOM 244 N ALA A 80 -5.950 5.234 0.377 1.00 0.00 N ATOM 245 CA ALA A 80 -6.917 4.423 -0.362 1.00 0.00 C ATOM 246 C ALA A 80 -6.477 4.130 -1.797 1.00 0.00 C ATOM 247 O ALA A 80 -7.118 3.355 -2.497 1.00 0.00 O ATOM 248 CB ALA A 80 -8.276 5.108 -0.357 1.00 0.00 C ATOM 0 H ALA A 80 -6.349 6.078 0.787 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.983 3.461 0.146 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.992 4.499 -0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.619 5.229 0.671 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.192 6.087 -0.829 1.00 0.00 H new ATOM 254 N ARG A 81 -5.401 4.762 -2.242 1.00 0.00 N ATOM 255 CA ARG A 81 -4.843 4.472 -3.549 1.00 0.00 C ATOM 256 C ARG A 81 -3.410 4.980 -3.653 1.00 0.00 C ATOM 257 O ARG A 81 -3.013 5.546 -4.674 1.00 0.00 O ATOM 258 CB ARG A 81 -5.695 5.113 -4.643 1.00 0.00 C ATOM 259 CG ARG A 81 -6.056 6.548 -4.329 1.00 0.00 C ATOM 260 CD ARG A 81 -7.554 6.779 -4.433 1.00 0.00 C ATOM 261 NE ARG A 81 -7.861 7.953 -5.242 1.00 0.00 N ATOM 262 CZ ARG A 81 -8.653 8.942 -4.843 1.00 0.00 C ATOM 263 NH1 ARG A 81 -9.271 8.856 -3.672 1.00 0.00 N ATOM 264 NH2 ARG A 81 -8.837 10.003 -5.618 1.00 0.00 N ATOM 0 H ARG A 81 -4.899 5.478 -1.716 1.00 0.00 H new ATOM 0 HA ARG A 81 -4.841 3.390 -3.682 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.154 5.076 -5.589 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.608 4.532 -4.775 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -5.717 6.798 -3.324 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -5.535 7.214 -5.016 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -8.029 5.901 -4.870 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -7.974 6.904 -3.435 1.00 0.00 H new ATOM 0 HE ARG A 81 -7.442 8.019 -6.170 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -9.137 8.034 -3.084 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -9.880 9.612 -3.360 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -8.370 10.061 -6.523 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -9.446 10.761 -5.309 1.00 0.00 H new ATOM 278 N ARG A 82 -2.645 4.809 -2.584 1.00 0.00 N ATOM 279 CA ARG A 82 -1.237 5.185 -2.603 1.00 0.00 C ATOM 280 C ARG A 82 -0.510 4.397 -3.687 1.00 0.00 C ATOM 281 O ARG A 82 -0.622 3.177 -3.746 1.00 0.00 O ATOM 282 CB ARG A 82 -0.584 4.923 -1.245 1.00 0.00 C ATOM 283 CG ARG A 82 -0.306 6.182 -0.441 1.00 0.00 C ATOM 284 CD ARG A 82 1.139 6.631 -0.571 1.00 0.00 C ATOM 285 NE ARG A 82 1.268 7.787 -1.454 1.00 0.00 N ATOM 286 CZ ARG A 82 2.141 7.869 -2.455 1.00 0.00 C ATOM 287 NH1 ARG A 82 3.021 6.891 -2.660 1.00 0.00 N ATOM 288 NH2 ARG A 82 2.155 8.938 -3.240 1.00 0.00 N ATOM 0 H ARG A 82 -2.970 4.416 -1.701 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.167 6.251 -2.817 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -1.231 4.267 -0.662 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.353 4.389 -1.401 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.966 6.981 -0.779 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.536 6.000 0.609 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.533 6.880 0.414 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.742 5.809 -0.957 1.00 0.00 H new ATOM 0 HE ARG A 82 0.650 8.582 -1.293 1.00 0.00 H new ATOM 0 HH11 ARG A 82 3.028 6.075 -2.049 1.00 0.00 H new ATOM 0 HH12 ARG A 82 3.688 6.958 -3.429 1.00 0.00 H new ATOM 0 HH21 ARG A 82 1.496 9.699 -3.077 1.00 0.00 H new ATOM 0 HH22 ARG A 82 2.825 8.999 -4.007 1.00 0.00 H new ATOM 302 N SER A 83 0.211 5.102 -4.548 1.00 0.00 N ATOM 303 CA SER A 83 0.950 4.474 -5.637 1.00 0.00 C ATOM 304 C SER A 83 1.961 3.464 -5.095 1.00 0.00 C ATOM 305 O SER A 83 2.248 2.442 -5.723 1.00 0.00 O ATOM 306 CB SER A 83 1.665 5.559 -6.436 1.00 0.00 C ATOM 307 OG SER A 83 1.481 6.826 -5.821 1.00 0.00 O ATOM 0 H SER A 83 0.301 6.117 -4.513 1.00 0.00 H new ATOM 0 HA SER A 83 0.254 3.937 -6.282 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.729 5.330 -6.502 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.280 5.583 -7.456 1.00 0.00 H new ATOM 0 HG SER A 83 1.946 7.513 -6.342 1.00 0.00 H new ATOM 313 N GLU A 84 2.484 3.766 -3.916 1.00 0.00 N ATOM 314 CA GLU A 84 3.446 2.910 -3.246 1.00 0.00 C ATOM 315 C GLU A 84 3.472 3.240 -1.761 1.00 0.00 C ATOM 316 O GLU A 84 3.070 4.338 -1.362 1.00 0.00 O ATOM 317 CB GLU A 84 4.842 3.108 -3.843 1.00 0.00 C ATOM 318 CG GLU A 84 5.261 4.567 -3.935 1.00 0.00 C ATOM 319 CD GLU A 84 6.503 4.770 -4.774 1.00 0.00 C ATOM 320 OE1 GLU A 84 6.645 4.085 -5.805 1.00 0.00 O ATOM 321 OE2 GLU A 84 7.339 5.620 -4.407 1.00 0.00 O ATOM 0 H GLU A 84 2.252 4.613 -3.398 1.00 0.00 H new ATOM 0 HA GLU A 84 3.150 1.870 -3.384 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.568 2.567 -3.236 1.00 0.00 H new ATOM 0 HB3 GLU A 84 4.868 2.667 -4.840 1.00 0.00 H new ATOM 0 HG2 GLU A 84 4.443 5.149 -4.359 1.00 0.00 H new ATOM 0 HG3 GLU A 84 5.439 4.953 -2.931 1.00 0.00 H new ATOM 328 N CYS A 85 3.925 2.295 -0.954 1.00 0.00 N ATOM 329 CA CYS A 85 4.120 2.530 0.463 1.00 0.00 C ATOM 330 C CYS A 85 5.285 3.485 0.652 1.00 0.00 C ATOM 331 O CYS A 85 6.393 3.230 0.179 1.00 0.00 O ATOM 332 CB CYS A 85 4.389 1.206 1.177 1.00 0.00 C ATOM 333 SG CYS A 85 4.478 1.292 3.000 1.00 0.00 S ATOM 0 H CYS A 85 4.165 1.352 -1.261 1.00 0.00 H new ATOM 0 HA CYS A 85 3.221 2.974 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 85 3.604 0.501 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.329 0.798 0.805 1.00 0.00 H new ATOM 338 N ASN A 86 5.032 4.586 1.329 1.00 0.00 N ATOM 339 CA ASN A 86 6.065 5.582 1.560 1.00 0.00 C ATOM 340 C ASN A 86 7.004 5.123 2.672 1.00 0.00 C ATOM 341 O ASN A 86 8.030 5.751 2.943 1.00 0.00 O ATOM 342 CB ASN A 86 5.430 6.942 1.893 1.00 0.00 C ATOM 343 CG ASN A 86 5.357 7.230 3.383 1.00 0.00 C ATOM 344 OD1 ASN A 86 4.638 6.560 4.123 1.00 0.00 O ATOM 345 ND2 ASN A 86 6.082 8.246 3.827 1.00 0.00 N ATOM 0 H ASN A 86 4.123 4.816 1.729 1.00 0.00 H new ATOM 0 HA ASN A 86 6.653 5.699 0.650 1.00 0.00 H new ATOM 0 HB2 ASN A 86 6.004 7.731 1.407 1.00 0.00 H new ATOM 0 HB3 ASN A 86 4.424 6.976 1.475 1.00 0.00 H new ATOM 0 HD21 ASN A 86 6.056 8.497 4.815 1.00 0.00 H new ATOM 0 HD22 ASN A 86 6.666 8.777 3.181 1.00 0.00 H new ATOM 352 N MET A 87 6.659 4.003 3.296 1.00 0.00 N ATOM 353 CA MET A 87 7.428 3.482 4.416 1.00 0.00 C ATOM 354 C MET A 87 8.508 2.501 3.953 1.00 0.00 C ATOM 355 O MET A 87 9.630 2.531 4.460 1.00 0.00 O ATOM 356 CB MET A 87 6.505 2.804 5.429 1.00 0.00 C ATOM 357 CG MET A 87 5.335 3.672 5.871 1.00 0.00 C ATOM 358 SD MET A 87 5.509 4.270 7.564 1.00 0.00 S ATOM 359 CE MET A 87 4.114 5.386 7.672 1.00 0.00 C ATOM 0 H MET A 87 5.849 3.438 3.043 1.00 0.00 H new ATOM 0 HA MET A 87 7.924 4.327 4.893 1.00 0.00 H new ATOM 0 HB2 MET A 87 6.118 1.883 4.994 1.00 0.00 H new ATOM 0 HB3 MET A 87 7.088 2.522 6.306 1.00 0.00 H new ATOM 0 HG2 MET A 87 5.246 4.524 5.197 1.00 0.00 H new ATOM 0 HG3 MET A 87 4.411 3.100 5.786 1.00 0.00 H new ATOM 0 HE1 MET A 87 4.085 5.837 8.664 1.00 0.00 H new ATOM 0 HE2 MET A 87 4.215 6.169 6.920 1.00 0.00 H new ATOM 0 HE3 MET A 87 3.191 4.833 7.498 1.00 0.00 H new ATOM 369 N CYS A 88 8.182 1.635 2.994 1.00 0.00 N ATOM 370 CA CYS A 88 9.153 0.647 2.520 1.00 0.00 C ATOM 371 C CYS A 88 9.455 0.806 1.031 1.00 0.00 C ATOM 372 O CYS A 88 10.332 0.120 0.500 1.00 0.00 O ATOM 373 CB CYS A 88 8.656 -0.774 2.801 1.00 0.00 C ATOM 374 SG CYS A 88 7.035 -1.162 2.070 1.00 0.00 S ATOM 0 H CYS A 88 7.271 1.596 2.537 1.00 0.00 H new ATOM 0 HA CYS A 88 10.079 0.822 3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 88 9.391 -1.484 2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 88 8.599 -0.919 3.880 1.00 0.00 H new ATOM 379 N ASN A 89 8.730 1.704 0.368 1.00 0.00 N ATOM 380 CA ASN A 89 8.902 1.952 -1.069 1.00 0.00 C ATOM 381 C ASN A 89 8.456 0.736 -1.886 1.00 0.00 C ATOM 382 O ASN A 89 9.090 0.351 -2.871 1.00 0.00 O ATOM 383 CB ASN A 89 10.358 2.329 -1.392 1.00 0.00 C ATOM 384 CG ASN A 89 10.553 2.788 -2.829 1.00 0.00 C ATOM 385 OD1 ASN A 89 11.423 2.282 -3.538 1.00 0.00 O ATOM 386 ND2 ASN A 89 9.760 3.752 -3.264 1.00 0.00 N ATOM 0 H ASN A 89 8.010 2.279 0.805 1.00 0.00 H new ATOM 0 HA ASN A 89 8.270 2.796 -1.345 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.679 3.122 -0.717 1.00 0.00 H new ATOM 0 HB3 ASN A 89 11.000 1.469 -1.202 1.00 0.00 H new ATOM 0 HD21 ASN A 89 9.858 4.101 -4.217 1.00 0.00 H new ATOM 0 HD22 ASN A 89 9.050 4.146 -2.646 1.00 0.00 H new ATOM 393 N THR A 90 7.367 0.125 -1.454 1.00 0.00 N ATOM 394 CA THR A 90 6.760 -0.976 -2.187 1.00 0.00 C ATOM 395 C THR A 90 5.551 -0.482 -2.981 1.00 0.00 C ATOM 396 O THR A 90 4.612 0.072 -2.408 1.00 0.00 O ATOM 397 CB THR A 90 6.326 -2.107 -1.233 1.00 0.00 C ATOM 398 OG1 THR A 90 7.441 -2.509 -0.428 1.00 0.00 O ATOM 399 CG2 THR A 90 5.791 -3.308 -2.002 1.00 0.00 C ATOM 0 H THR A 90 6.881 0.374 -0.593 1.00 0.00 H new ATOM 0 HA THR A 90 7.508 -1.371 -2.875 1.00 0.00 H new ATOM 0 HB THR A 90 5.525 -1.728 -0.598 1.00 0.00 H new ATOM 0 HG1 THR A 90 7.573 -1.861 0.295 1.00 0.00 H new ATOM 0 HG21 THR A 90 5.494 -4.087 -1.300 1.00 0.00 H new ATOM 0 HG22 THR A 90 4.928 -3.005 -2.595 1.00 0.00 H new ATOM 0 HG23 THR A 90 6.568 -3.692 -2.663 1.00 0.00 H new ATOM 407 N PRO A 91 5.578 -0.641 -4.314 1.00 0.00 N ATOM 408 CA PRO A 91 4.460 -0.257 -5.180 1.00 0.00 C ATOM 409 C PRO A 91 3.184 -1.016 -4.825 1.00 0.00 C ATOM 410 O PRO A 91 3.252 -2.201 -4.501 1.00 0.00 O ATOM 411 CB PRO A 91 4.940 -0.636 -6.586 1.00 0.00 C ATOM 412 CG PRO A 91 6.423 -0.736 -6.478 1.00 0.00 C ATOM 413 CD PRO A 91 6.700 -1.205 -5.080 1.00 0.00 C ATOM 0 HA PRO A 91 4.208 0.799 -5.082 1.00 0.00 H new ATOM 0 HB2 PRO A 91 4.504 -1.581 -6.910 1.00 0.00 H new ATOM 0 HB3 PRO A 91 4.648 0.117 -7.318 1.00 0.00 H new ATOM 0 HG2 PRO A 91 6.822 -1.436 -7.212 1.00 0.00 H new ATOM 0 HG3 PRO A 91 6.895 0.228 -6.668 1.00 0.00 H new ATOM 0 HD2 PRO A 91 6.726 -2.293 -5.017 1.00 0.00 H new ATOM 0 HD3 PRO A 91 7.661 -0.842 -4.715 1.00 0.00 H new ATOM 421 N LYS A 92 2.048 -0.307 -4.915 1.00 0.00 N ATOM 422 CA LYS A 92 0.712 -0.804 -4.531 1.00 0.00 C ATOM 423 C LYS A 92 0.613 -2.328 -4.468 1.00 0.00 C ATOM 424 O LYS A 92 0.521 -2.903 -3.386 1.00 0.00 O ATOM 425 CB LYS A 92 -0.344 -0.263 -5.497 1.00 0.00 C ATOM 426 CG LYS A 92 -1.580 0.285 -4.802 1.00 0.00 C ATOM 427 CD LYS A 92 -2.853 -0.118 -5.522 1.00 0.00 C ATOM 428 CE LYS A 92 -3.875 -0.695 -4.556 1.00 0.00 C ATOM 429 NZ LYS A 92 -5.224 -0.077 -4.711 1.00 0.00 N ATOM 0 H LYS A 92 2.030 0.651 -5.265 1.00 0.00 H new ATOM 0 HA LYS A 92 0.534 -0.439 -3.520 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.101 0.525 -6.104 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.643 -1.059 -6.178 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.612 -0.079 -3.775 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.518 1.372 -4.753 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -3.277 0.749 -6.028 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.621 -0.854 -6.291 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -3.952 -1.771 -4.714 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.527 -0.547 -3.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.883 -0.506 -4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -5.160 0.946 -4.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -5.571 -0.240 -5.678 1.00 0.00 H new ATOM 443 N TYR A 93 0.627 -2.975 -5.624 1.00 0.00 N ATOM 444 CA TYR A 93 0.546 -4.429 -5.682 1.00 0.00 C ATOM 445 C TYR A 93 1.390 -4.954 -6.834 1.00 0.00 C ATOM 446 O TYR A 93 0.952 -5.810 -7.604 1.00 0.00 O ATOM 447 CB TYR A 93 -0.911 -4.888 -5.833 1.00 0.00 C ATOM 448 CG TYR A 93 -1.674 -4.894 -4.526 1.00 0.00 C ATOM 449 CD1 TYR A 93 -1.185 -5.577 -3.421 1.00 0.00 C ATOM 450 CD2 TYR A 93 -2.871 -4.204 -4.394 1.00 0.00 C ATOM 451 CE1 TYR A 93 -1.870 -5.576 -2.222 1.00 0.00 C ATOM 452 CE2 TYR A 93 -3.559 -4.195 -3.195 1.00 0.00 C ATOM 453 CZ TYR A 93 -3.053 -4.882 -2.113 1.00 0.00 C ATOM 454 OH TYR A 93 -3.729 -4.870 -0.913 1.00 0.00 O ATOM 0 H TYR A 93 0.694 -2.518 -6.534 1.00 0.00 H new ATOM 0 HA TYR A 93 0.934 -4.834 -4.748 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -1.420 -4.233 -6.540 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.927 -5.891 -6.260 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.254 -6.118 -3.500 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -3.271 -3.666 -5.241 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.479 -6.118 -1.373 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -4.489 -3.652 -3.107 1.00 0.00 H new ATOM 0 HH TYR A 93 -4.545 -4.334 -1.002 1.00 0.00 H new ATOM 464 N ALA A 94 2.601 -4.431 -6.946 1.00 0.00 N ATOM 465 CA ALA A 94 3.501 -4.815 -8.023 1.00 0.00 C ATOM 466 C ALA A 94 4.312 -6.047 -7.648 1.00 0.00 C ATOM 467 O ALA A 94 5.040 -6.043 -6.654 1.00 0.00 O ATOM 468 CB ALA A 94 4.424 -3.661 -8.371 1.00 0.00 C ATOM 0 H ALA A 94 2.984 -3.738 -6.303 1.00 0.00 H new ATOM 0 HA ALA A 94 2.898 -5.063 -8.897 1.00 0.00 H new ATOM 0 HB1 ALA A 94 5.093 -3.961 -9.178 1.00 0.00 H new ATOM 0 HB2 ALA A 94 3.831 -2.804 -8.690 1.00 0.00 H new ATOM 0 HB3 ALA A 94 5.012 -3.389 -7.495 1.00 0.00 H new ATOM 474 N LYS A 95 4.176 -7.100 -8.437 1.00 0.00 N ATOM 475 CA LYS A 95 4.918 -8.331 -8.212 1.00 0.00 C ATOM 476 C LYS A 95 5.161 -9.032 -9.538 1.00 0.00 C ATOM 477 O LYS A 95 6.139 -9.797 -9.645 1.00 0.00 O ATOM 478 CB LYS A 95 4.162 -9.262 -7.252 1.00 0.00 C ATOM 479 CG LYS A 95 2.645 -9.167 -7.361 1.00 0.00 C ATOM 480 CD LYS A 95 2.074 -10.286 -8.216 1.00 0.00 C ATOM 481 CE LYS A 95 1.048 -9.756 -9.206 1.00 0.00 C ATOM 482 NZ LYS A 95 1.688 -9.167 -10.415 1.00 0.00 N ATOM 483 OXT LYS A 95 4.363 -8.806 -10.472 1.00 0.00 O ATOM 0 H LYS A 95 3.554 -7.127 -9.245 1.00 0.00 H new ATOM 0 HA LYS A 95 5.875 -8.080 -7.755 1.00 0.00 H new ATOM 0 HB2 LYS A 95 4.466 -10.291 -7.446 1.00 0.00 H new ATOM 0 HB3 LYS A 95 4.458 -9.029 -6.229 1.00 0.00 H new ATOM 0 HG2 LYS A 95 2.205 -9.209 -6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 95 2.370 -8.204 -7.791 1.00 0.00 H new ATOM 0 HD2 LYS A 95 2.881 -10.782 -8.756 1.00 0.00 H new ATOM 0 HD3 LYS A 95 1.611 -11.036 -7.575 1.00 0.00 H new ATOM 0 HE2 LYS A 95 0.383 -10.566 -9.506 1.00 0.00 H new ATOM 0 HE3 LYS A 95 0.431 -9.001 -8.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 1.137 -8.344 -10.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 2.657 -8.867 -10.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 1.718 -9.878 -11.173 1.00 0.00 H new TER 497 LYS A 95 HETATM 498 ZN ZN A 96 5.484 -0.662 3.626 1.00 0.00 ZN