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 73 THR OG1 : rot 147:sc= 0.662 USER MOD Set 1.2: A 90 THR OG1 : rot 91:sc= 1.5 USER MOD Set 2.1: A 67 ASN : amide:sc= 0.313 K(o=0.68,f=-3.2) USER MOD Set 2.2: A 92 LYS NZ :NH3+ 165:sc= 0.364 (180deg=0.000812) USER MOD Single : A 64 SER OG : rot 180:sc= 0.192 USER MOD Single : A 65 SER OG : rot 180:sc= 0.0924 USER MOD Single : A 70 GLN : amide:sc= 0.0216 X(o=0.022,f=-0.13) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= -0.0102 USER MOD Single : A 76 ASN :FLIP amide:sc= -0.377 F(o=-4.6!,f=-0.38) USER MOD Single : A 78 ASN : amide:sc= 1.53 K(o=1.5,f=-4.8!) USER MOD Single : A 83 SER OG : rot 180:sc= 0.183 USER MOD Single : A 86 ASN : amide:sc= -0.0426 X(o=-0.043,f=-0.043) USER MOD Single : A 87 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 89 ASN : amide:sc= 0.0877 X(o=0.088,f=0) USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.167) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -13.423 -8.166 1.157 1.00 0.00 N ATOM 2 CA GLY A 63 -12.811 -7.402 2.270 1.00 0.00 C ATOM 3 C GLY A 63 -13.161 -5.931 2.198 1.00 0.00 C ATOM 4 O GLY A 63 -13.789 -5.484 1.237 1.00 0.00 O ATOM 0 HA2 GLY A 63 -13.150 -7.811 3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.728 -7.520 2.240 1.00 0.00 H new ATOM 10 N SER A 64 -12.761 -5.178 3.213 1.00 0.00 N ATOM 11 CA SER A 64 -13.027 -3.749 3.272 1.00 0.00 C ATOM 12 C SER A 64 -12.204 -3.000 2.230 1.00 0.00 C ATOM 13 O SER A 64 -12.663 -2.020 1.645 1.00 0.00 O ATOM 14 CB SER A 64 -12.695 -3.245 4.674 1.00 0.00 C ATOM 15 OG SER A 64 -12.200 -4.309 5.473 1.00 0.00 O ATOM 0 H SER A 64 -12.245 -5.539 4.015 1.00 0.00 H new ATOM 0 HA SER A 64 -14.080 -3.569 3.054 1.00 0.00 H new ATOM 0 HB2 SER A 64 -11.953 -2.449 4.616 1.00 0.00 H new ATOM 0 HB3 SER A 64 -13.586 -2.818 5.135 1.00 0.00 H new ATOM 0 HG SER A 64 -11.989 -3.974 6.369 1.00 0.00 H new ATOM 21 N SER A 65 -10.997 -3.492 1.997 1.00 0.00 N ATOM 22 CA SER A 65 -10.065 -2.871 1.070 1.00 0.00 C ATOM 23 C SER A 65 -10.588 -2.892 -0.367 1.00 0.00 C ATOM 24 O SER A 65 -10.587 -3.933 -1.030 1.00 0.00 O ATOM 25 CB SER A 65 -8.730 -3.600 1.163 1.00 0.00 C ATOM 26 OG SER A 65 -8.598 -4.229 2.432 1.00 0.00 O ATOM 0 H SER A 65 -10.636 -4.334 2.446 1.00 0.00 H new ATOM 0 HA SER A 65 -9.943 -1.823 1.345 1.00 0.00 H new ATOM 0 HB2 SER A 65 -8.659 -4.345 0.371 1.00 0.00 H new ATOM 0 HB3 SER A 65 -7.912 -2.896 1.012 1.00 0.00 H new ATOM 0 HG SER A 65 -7.737 -4.695 2.478 1.00 0.00 H new ATOM 32 N ALA A 66 -11.046 -1.741 -0.836 1.00 0.00 N ATOM 33 CA ALA A 66 -11.500 -1.600 -2.209 1.00 0.00 C ATOM 34 C ALA A 66 -10.409 -0.944 -3.040 1.00 0.00 C ATOM 35 O ALA A 66 -9.830 -1.563 -3.932 1.00 0.00 O ATOM 36 CB ALA A 66 -12.788 -0.790 -2.269 1.00 0.00 C ATOM 0 H ALA A 66 -11.113 -0.887 -0.282 1.00 0.00 H new ATOM 0 HA ALA A 66 -11.710 -2.588 -2.618 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -13.111 -0.696 -3.306 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -13.563 -1.295 -1.692 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -12.614 0.202 -1.852 1.00 0.00 H new ATOM 42 N ASN A 67 -10.129 0.312 -2.732 1.00 0.00 N ATOM 43 CA ASN A 67 -9.011 1.021 -3.337 1.00 0.00 C ATOM 44 C ASN A 67 -7.912 1.172 -2.299 1.00 0.00 C ATOM 45 O ASN A 67 -6.727 1.276 -2.623 1.00 0.00 O ATOM 46 CB ASN A 67 -9.452 2.394 -3.850 1.00 0.00 C ATOM 47 CG ASN A 67 -8.523 2.949 -4.915 1.00 0.00 C ATOM 48 OD1 ASN A 67 -7.545 2.307 -5.308 1.00 0.00 O ATOM 49 ND2 ASN A 67 -8.822 4.148 -5.388 1.00 0.00 N ATOM 0 H ASN A 67 -10.664 0.865 -2.062 1.00 0.00 H new ATOM 0 HA ASN A 67 -8.639 0.452 -4.190 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -10.460 2.318 -4.257 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -9.497 3.092 -3.014 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -8.235 4.575 -6.105 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -9.640 4.646 -5.036 1.00 0.00 H new ATOM 56 N ASP A 68 -8.335 1.176 -1.040 1.00 0.00 N ATOM 57 CA ASP A 68 -7.430 1.164 0.090 1.00 0.00 C ATOM 58 C ASP A 68 -6.722 -0.172 0.142 1.00 0.00 C ATOM 59 O ASP A 68 -7.318 -1.208 -0.146 1.00 0.00 O ATOM 60 CB ASP A 68 -8.185 1.403 1.407 1.00 0.00 C ATOM 61 CG ASP A 68 -9.484 0.614 1.518 1.00 0.00 C ATOM 62 OD1 ASP A 68 -10.321 0.673 0.583 1.00 0.00 O ATOM 63 OD2 ASP A 68 -9.683 -0.054 2.557 1.00 0.00 O ATOM 0 H ASP A 68 -9.321 1.188 -0.779 1.00 0.00 H new ATOM 0 HA ASP A 68 -6.705 1.968 -0.034 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.536 1.137 2.241 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -8.406 2.466 1.501 1.00 0.00 H new ATOM 68 N TRP A 69 -5.457 -0.153 0.499 1.00 0.00 N ATOM 69 CA TRP A 69 -4.668 -1.355 0.493 1.00 0.00 C ATOM 70 C TRP A 69 -3.707 -1.382 1.674 1.00 0.00 C ATOM 71 O TRP A 69 -3.645 -0.436 2.464 1.00 0.00 O ATOM 72 CB TRP A 69 -3.911 -1.463 -0.830 1.00 0.00 C ATOM 73 CG TRP A 69 -3.020 -0.292 -1.122 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.384 0.951 -1.581 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.597 -0.266 -0.984 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.272 1.734 -1.731 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.163 1.013 -1.370 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.648 -1.205 -0.568 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.180 1.377 -1.353 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.684 -0.843 -0.553 1.00 0.00 C ATOM 81 CH2 TRP A 69 1.086 0.438 -0.944 1.00 0.00 C ATOM 0 H TRP A 69 -4.956 0.684 0.797 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.332 -2.214 0.592 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.308 -2.371 -0.818 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.631 -1.569 -1.641 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.396 1.263 -1.792 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.269 2.700 -2.059 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -0.952 -2.196 -0.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.495 2.366 -1.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.427 -1.560 -0.235 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.136 0.691 -0.922 1.00 0.00 H new ATOM 92 N GLN A 70 -2.947 -2.458 1.773 1.00 0.00 N ATOM 93 CA GLN A 70 -2.053 -2.666 2.890 1.00 0.00 C ATOM 94 C GLN A 70 -0.730 -3.218 2.387 1.00 0.00 C ATOM 95 O GLN A 70 -0.709 -4.142 1.572 1.00 0.00 O ATOM 96 CB GLN A 70 -2.686 -3.633 3.896 1.00 0.00 C ATOM 97 CG GLN A 70 -1.992 -3.655 5.245 1.00 0.00 C ATOM 98 CD GLN A 70 -1.878 -5.053 5.812 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.674 -5.464 6.656 1.00 0.00 O ATOM 100 NE2 GLN A 70 -0.885 -5.799 5.357 1.00 0.00 N ATOM 0 H GLN A 70 -2.934 -3.208 1.082 1.00 0.00 H new ATOM 0 HA GLN A 70 -1.873 -1.714 3.390 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.731 -3.360 4.040 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.675 -4.639 3.476 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -0.996 -3.224 5.145 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.543 -3.026 5.944 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.245 -5.424 4.657 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.760 -6.749 5.706 1.00 0.00 H new ATOM 109 N CYS A 71 0.363 -2.649 2.872 1.00 0.00 N ATOM 110 CA CYS A 71 1.681 -3.034 2.438 1.00 0.00 C ATOM 111 C CYS A 71 1.952 -4.481 2.783 1.00 0.00 C ATOM 112 O CYS A 71 1.421 -5.027 3.756 1.00 0.00 O ATOM 113 CB CYS A 71 2.738 -2.132 3.075 1.00 0.00 C ATOM 114 SG CYS A 71 4.450 -2.514 2.568 1.00 0.00 S ATOM 0 H CYS A 71 0.353 -1.910 3.575 1.00 0.00 H new ATOM 0 HA CYS A 71 1.732 -2.920 1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.518 -1.096 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.665 -2.215 4.159 1.00 0.00 H new ATOM 119 N LYS A 72 2.781 -5.085 1.975 1.00 0.00 N ATOM 120 CA LYS A 72 3.121 -6.474 2.124 1.00 0.00 C ATOM 121 C LYS A 72 4.475 -6.603 2.805 1.00 0.00 C ATOM 122 O LYS A 72 4.912 -7.699 3.159 1.00 0.00 O ATOM 123 CB LYS A 72 3.123 -7.115 0.748 1.00 0.00 C ATOM 124 CG LYS A 72 1.740 -7.162 0.114 1.00 0.00 C ATOM 125 CD LYS A 72 1.548 -8.400 -0.734 1.00 0.00 C ATOM 126 CE LYS A 72 0.829 -9.493 0.035 1.00 0.00 C ATOM 127 NZ LYS A 72 1.585 -10.772 0.009 1.00 0.00 N ATOM 0 H LYS A 72 3.242 -4.624 1.190 1.00 0.00 H new ATOM 0 HA LYS A 72 2.391 -6.986 2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.798 -6.561 0.096 1.00 0.00 H new ATOM 0 HB3 LYS A 72 3.516 -8.129 0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 72 0.981 -7.137 0.896 1.00 0.00 H new ATOM 0 HG3 LYS A 72 1.593 -6.274 -0.501 1.00 0.00 H new ATOM 0 HD2 LYS A 72 0.977 -8.146 -1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 72 2.518 -8.767 -1.069 1.00 0.00 H new ATOM 0 HE2 LYS A 72 0.685 -9.177 1.068 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -0.162 -9.647 -0.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 1.063 -11.495 0.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 1.701 -11.087 -0.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 2.521 -10.631 0.440 1.00 0.00 H new ATOM 141 N THR A 73 5.127 -5.467 2.995 1.00 0.00 N ATOM 142 CA THR A 73 6.397 -5.415 3.695 1.00 0.00 C ATOM 143 C THR A 73 6.210 -4.789 5.072 1.00 0.00 C ATOM 144 O THR A 73 6.626 -5.348 6.087 1.00 0.00 O ATOM 145 CB THR A 73 7.432 -4.606 2.894 1.00 0.00 C ATOM 146 OG1 THR A 73 7.252 -4.845 1.490 1.00 0.00 O ATOM 147 CG2 THR A 73 8.846 -4.981 3.301 1.00 0.00 C ATOM 0 H THR A 73 4.792 -4.560 2.670 1.00 0.00 H new ATOM 0 HA THR A 73 6.765 -6.435 3.808 1.00 0.00 H new ATOM 0 HB THR A 73 7.282 -3.548 3.107 1.00 0.00 H new ATOM 0 HG1 THR A 73 7.483 -4.035 0.988 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.559 -4.396 2.721 1.00 0.00 H new ATOM 0 HG22 THR A 73 8.986 -4.775 4.362 1.00 0.00 H new ATOM 0 HG23 THR A 73 9.009 -6.042 3.113 1.00 0.00 H new ATOM 155 N CYS A 74 5.547 -3.640 5.099 1.00 0.00 N ATOM 156 CA CYS A 74 5.293 -2.929 6.340 1.00 0.00 C ATOM 157 C CYS A 74 4.089 -3.518 7.061 1.00 0.00 C ATOM 158 O CYS A 74 3.984 -3.434 8.283 1.00 0.00 O ATOM 159 CB CYS A 74 5.023 -1.454 6.052 1.00 0.00 C ATOM 160 SG CYS A 74 6.330 -0.612 5.108 1.00 0.00 S ATOM 0 H CYS A 74 5.174 -3.180 4.268 1.00 0.00 H new ATOM 0 HA CYS A 74 6.175 -3.029 6.973 1.00 0.00 H new ATOM 0 HB2 CYS A 74 4.086 -1.371 5.502 1.00 0.00 H new ATOM 0 HB3 CYS A 74 4.884 -0.932 6.999 1.00 0.00 H new ATOM 165 N SER A 75 3.187 -4.109 6.278 1.00 0.00 N ATOM 166 CA SER A 75 1.898 -4.589 6.777 1.00 0.00 C ATOM 167 C SER A 75 1.051 -3.412 7.255 1.00 0.00 C ATOM 168 O SER A 75 0.124 -3.573 8.047 1.00 0.00 O ATOM 169 CB SER A 75 2.080 -5.615 7.903 1.00 0.00 C ATOM 170 OG SER A 75 3.264 -6.375 7.711 1.00 0.00 O ATOM 0 H SER A 75 3.329 -4.269 5.281 1.00 0.00 H new ATOM 0 HA SER A 75 1.382 -5.088 5.957 1.00 0.00 H new ATOM 0 HB2 SER A 75 2.124 -5.102 8.864 1.00 0.00 H new ATOM 0 HB3 SER A 75 1.217 -6.281 7.937 1.00 0.00 H new ATOM 0 HG SER A 75 3.360 -7.021 8.442 1.00 0.00 H new ATOM 176 N ASN A 76 1.381 -2.228 6.755 1.00 0.00 N ATOM 177 CA ASN A 76 0.697 -1.002 7.147 1.00 0.00 C ATOM 178 C ASN A 76 -0.308 -0.590 6.082 1.00 0.00 C ATOM 179 O ASN A 76 -0.131 -0.894 4.899 1.00 0.00 O ATOM 180 CB ASN A 76 1.722 0.119 7.394 1.00 0.00 C ATOM 181 CG ASN A 76 1.899 1.052 6.204 1.00 0.00 C ATOM 182 OD1 ASN A 76 2.800 0.700 5.301 1.00 0.00 O flip ATOM 183 ND2 ASN A 76 1.248 2.093 6.111 1.00 0.00 N flip ATOM 0 H ASN A 76 2.125 -2.090 6.071 1.00 0.00 H new ATOM 0 HA ASN A 76 0.153 -1.183 8.074 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.409 0.703 8.260 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.685 -0.328 7.642 1.00 0.00 H new ATOM 0 HD21 ASN A 76 0.562 2.331 6.827 1.00 0.00 H new ATOM 0 HD22 ASN A 76 1.395 2.717 5.318 1.00 0.00 H new ATOM 190 N VAL A 77 -1.372 0.077 6.503 1.00 0.00 N ATOM 191 CA VAL A 77 -2.355 0.599 5.572 1.00 0.00 C ATOM 192 C VAL A 77 -1.960 2.004 5.141 1.00 0.00 C ATOM 193 O VAL A 77 -1.983 2.947 5.937 1.00 0.00 O ATOM 194 CB VAL A 77 -3.781 0.626 6.175 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.772 1.273 5.211 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.238 -0.779 6.532 1.00 0.00 C ATOM 0 H VAL A 77 -1.575 0.268 7.484 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.374 -0.070 4.711 1.00 0.00 H new ATOM 0 HB VAL A 77 -3.747 1.225 7.085 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.765 1.279 5.660 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -4.462 2.297 5.003 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -4.798 0.706 4.281 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.242 -0.739 6.954 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.246 -1.398 5.635 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -3.554 -1.209 7.263 1.00 0.00 H new ATOM 206 N ASN A 78 -1.590 2.129 3.877 1.00 0.00 N ATOM 207 CA ASN A 78 -1.167 3.406 3.315 1.00 0.00 C ATOM 208 C ASN A 78 -2.387 4.259 2.990 1.00 0.00 C ATOM 209 O ASN A 78 -3.470 4.043 3.539 1.00 0.00 O ATOM 210 CB ASN A 78 -0.352 3.168 2.038 1.00 0.00 C ATOM 211 CG ASN A 78 1.143 3.078 2.287 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.805 4.084 2.543 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.686 1.871 2.196 1.00 0.00 N ATOM 0 H ASN A 78 -1.573 1.355 3.213 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.548 3.927 4.046 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.691 2.246 1.566 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.548 3.977 1.334 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.689 1.751 2.340 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.101 1.063 1.982 1.00 0.00 H new ATOM 220 N TRP A 79 -2.219 5.233 2.103 1.00 0.00 N ATOM 221 CA TRP A 79 -3.350 5.987 1.596 1.00 0.00 C ATOM 222 C TRP A 79 -4.309 5.040 0.901 1.00 0.00 C ATOM 223 O TRP A 79 -3.904 3.974 0.431 1.00 0.00 O ATOM 224 CB TRP A 79 -2.894 7.061 0.612 1.00 0.00 C ATOM 225 CG TRP A 79 -3.162 8.455 1.078 1.00 0.00 C ATOM 226 CD1 TRP A 79 -3.531 8.845 2.329 1.00 0.00 C ATOM 227 CD2 TRP A 79 -3.078 9.648 0.291 1.00 0.00 C ATOM 228 NE1 TRP A 79 -3.679 10.209 2.374 1.00 0.00 N ATOM 229 CE2 TRP A 79 -3.407 10.725 1.134 1.00 0.00 C ATOM 230 CE3 TRP A 79 -2.758 9.907 -1.045 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -3.421 12.042 0.684 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -2.773 11.215 -1.489 1.00 0.00 C ATOM 233 CH2 TRP A 79 -3.101 12.267 -0.626 1.00 0.00 C ATOM 0 H TRP A 79 -1.315 5.515 1.724 1.00 0.00 H new ATOM 0 HA TRP A 79 -3.846 6.477 2.434 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -1.825 6.947 0.433 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -3.396 6.904 -0.343 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -3.685 8.178 3.165 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -3.948 10.750 3.196 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -2.504 9.100 -1.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -3.675 12.857 1.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -2.528 11.429 -2.519 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -3.101 13.279 -1.003 1.00 0.00 H new ATOM 244 N ALA A 80 -5.562 5.442 0.804 1.00 0.00 N ATOM 245 CA ALA A 80 -6.595 4.598 0.220 1.00 0.00 C ATOM 246 C ALA A 80 -6.455 4.485 -1.299 1.00 0.00 C ATOM 247 O ALA A 80 -7.450 4.281 -1.996 1.00 0.00 O ATOM 248 CB ALA A 80 -7.968 5.143 0.586 1.00 0.00 C ATOM 0 H ALA A 80 -5.893 6.352 1.123 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.477 3.594 0.628 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.739 4.510 0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.079 5.152 1.670 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.071 6.158 0.202 1.00 0.00 H new ATOM 254 N ARG A 81 -5.221 4.618 -1.806 1.00 0.00 N ATOM 255 CA ARG A 81 -4.960 4.515 -3.239 1.00 0.00 C ATOM 256 C ARG A 81 -3.499 4.804 -3.586 1.00 0.00 C ATOM 257 O ARG A 81 -3.191 5.065 -4.745 1.00 0.00 O ATOM 258 CB ARG A 81 -5.835 5.504 -4.012 1.00 0.00 C ATOM 259 CG ARG A 81 -5.540 6.959 -3.665 1.00 0.00 C ATOM 260 CD ARG A 81 -6.758 7.841 -3.881 1.00 0.00 C ATOM 261 NE ARG A 81 -6.397 9.135 -4.461 1.00 0.00 N ATOM 262 CZ ARG A 81 -6.331 10.266 -3.764 1.00 0.00 C ATOM 263 NH1 ARG A 81 -6.608 10.261 -2.468 1.00 0.00 N ATOM 264 NH2 ARG A 81 -5.990 11.401 -4.360 1.00 0.00 N ATOM 0 H ARG A 81 -4.391 4.797 -1.240 1.00 0.00 H new ATOM 0 HA ARG A 81 -5.192 3.488 -3.522 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.686 5.354 -5.081 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.884 5.292 -3.804 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -5.219 7.028 -2.626 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -4.715 7.320 -4.278 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -7.463 7.332 -4.538 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -7.266 7.998 -2.930 1.00 0.00 H new ATOM 0 HE ARG A 81 -6.184 9.172 -5.458 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -6.871 9.391 -2.006 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -6.558 11.128 -1.932 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -5.777 11.409 -5.357 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -5.941 12.265 -3.821 1.00 0.00 H new ATOM 278 N ARG A 82 -2.607 4.771 -2.599 1.00 0.00 N ATOM 279 CA ARG A 82 -1.200 5.083 -2.850 1.00 0.00 C ATOM 280 C ARG A 82 -0.628 4.158 -3.923 1.00 0.00 C ATOM 281 O ARG A 82 -0.824 2.947 -3.866 1.00 0.00 O ATOM 282 CB ARG A 82 -0.383 4.966 -1.561 1.00 0.00 C ATOM 283 CG ARG A 82 -0.073 6.306 -0.914 1.00 0.00 C ATOM 284 CD ARG A 82 1.352 6.373 -0.389 1.00 0.00 C ATOM 285 NE ARG A 82 2.029 7.587 -0.828 1.00 0.00 N ATOM 286 CZ ARG A 82 2.730 7.673 -1.953 1.00 0.00 C ATOM 287 NH1 ARG A 82 2.949 6.585 -2.681 1.00 0.00 N ATOM 288 NH2 ARG A 82 3.243 8.837 -2.325 1.00 0.00 N ATOM 0 H ARG A 82 -2.827 4.535 -1.631 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.138 6.111 -3.208 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -0.929 4.346 -0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.553 4.452 -1.779 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.229 7.103 -1.641 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.769 6.482 -0.094 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.341 6.335 0.700 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.908 5.501 -0.733 1.00 0.00 H new ATOM 0 HE ARG A 82 1.961 8.417 -0.239 1.00 0.00 H new ATOM 0 HH11 ARG A 82 2.579 5.685 -2.376 1.00 0.00 H new ATOM 0 HH12 ARG A 82 3.487 6.649 -3.545 1.00 0.00 H new ATOM 0 HH21 ARG A 82 3.099 9.665 -1.748 1.00 0.00 H new ATOM 0 HH22 ARG A 82 3.781 8.904 -3.189 1.00 0.00 H new ATOM 302 N SER A 83 0.039 4.739 -4.912 1.00 0.00 N ATOM 303 CA SER A 83 0.638 3.966 -5.993 1.00 0.00 C ATOM 304 C SER A 83 1.697 3.017 -5.444 1.00 0.00 C ATOM 305 O SER A 83 1.817 1.870 -5.881 1.00 0.00 O ATOM 306 CB SER A 83 1.246 4.914 -7.024 1.00 0.00 C ATOM 307 OG SER A 83 0.897 6.262 -6.737 1.00 0.00 O ATOM 0 H SER A 83 0.179 5.746 -4.988 1.00 0.00 H new ATOM 0 HA SER A 83 -0.134 3.367 -6.476 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.331 4.807 -7.028 1.00 0.00 H new ATOM 0 HB3 SER A 83 0.896 4.647 -8.021 1.00 0.00 H new ATOM 0 HG SER A 83 1.298 6.854 -7.408 1.00 0.00 H new ATOM 313 N GLU A 84 2.465 3.515 -4.487 1.00 0.00 N ATOM 314 CA GLU A 84 3.440 2.713 -3.769 1.00 0.00 C ATOM 315 C GLU A 84 3.400 3.080 -2.291 1.00 0.00 C ATOM 316 O GLU A 84 2.687 4.009 -1.903 1.00 0.00 O ATOM 317 CB GLU A 84 4.859 2.920 -4.326 1.00 0.00 C ATOM 318 CG GLU A 84 4.945 3.918 -5.470 1.00 0.00 C ATOM 319 CD GLU A 84 4.927 5.355 -4.997 1.00 0.00 C ATOM 320 OE1 GLU A 84 5.975 5.855 -4.549 1.00 0.00 O ATOM 321 OE2 GLU A 84 3.861 5.997 -5.070 1.00 0.00 O ATOM 0 H GLU A 84 2.429 4.489 -4.187 1.00 0.00 H new ATOM 0 HA GLU A 84 3.185 1.661 -3.898 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.508 3.256 -3.517 1.00 0.00 H new ATOM 0 HB3 GLU A 84 5.246 1.960 -4.668 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.859 3.738 -6.035 1.00 0.00 H new ATOM 0 HG3 GLU A 84 4.111 3.754 -6.152 1.00 0.00 H new ATOM 328 N CYS A 85 4.146 2.352 -1.476 1.00 0.00 N ATOM 329 CA CYS A 85 4.201 2.606 -0.046 1.00 0.00 C ATOM 330 C CYS A 85 4.840 3.951 0.258 1.00 0.00 C ATOM 331 O CYS A 85 5.751 4.405 -0.442 1.00 0.00 O ATOM 332 CB CYS A 85 5.002 1.508 0.647 1.00 0.00 C ATOM 333 SG CYS A 85 4.565 1.202 2.393 1.00 0.00 S ATOM 0 H CYS A 85 4.727 1.573 -1.785 1.00 0.00 H new ATOM 0 HA CYS A 85 3.177 2.617 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.872 0.580 0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 85 6.060 1.766 0.595 1.00 0.00 H new ATOM 338 N ASN A 86 4.351 4.576 1.312 1.00 0.00 N ATOM 339 CA ASN A 86 4.948 5.788 1.834 1.00 0.00 C ATOM 340 C ASN A 86 5.882 5.427 2.984 1.00 0.00 C ATOM 341 O ASN A 86 6.593 6.276 3.521 1.00 0.00 O ATOM 342 CB ASN A 86 3.853 6.745 2.320 1.00 0.00 C ATOM 343 CG ASN A 86 4.377 8.131 2.648 1.00 0.00 C ATOM 344 OD1 ASN A 86 4.683 8.924 1.754 1.00 0.00 O ATOM 345 ND2 ASN A 86 4.468 8.438 3.932 1.00 0.00 N ATOM 0 H ASN A 86 3.531 4.258 1.829 1.00 0.00 H new ATOM 0 HA ASN A 86 5.516 6.285 1.048 1.00 0.00 H new ATOM 0 HB2 ASN A 86 3.083 6.826 1.553 1.00 0.00 H new ATOM 0 HB3 ASN A 86 3.377 6.324 3.206 1.00 0.00 H new ATOM 0 HD21 ASN A 86 4.801 9.360 4.214 1.00 0.00 H new ATOM 0 HD22 ASN A 86 4.205 7.753 4.640 1.00 0.00 H new ATOM 352 N MET A 87 5.883 4.148 3.349 1.00 0.00 N ATOM 353 CA MET A 87 6.643 3.689 4.503 1.00 0.00 C ATOM 354 C MET A 87 7.943 3.006 4.090 1.00 0.00 C ATOM 355 O MET A 87 8.994 3.288 4.663 1.00 0.00 O ATOM 356 CB MET A 87 5.795 2.754 5.368 1.00 0.00 C ATOM 357 CG MET A 87 4.659 3.470 6.081 1.00 0.00 C ATOM 358 SD MET A 87 4.773 3.357 7.878 1.00 0.00 S ATOM 359 CE MET A 87 6.030 4.591 8.214 1.00 0.00 C ATOM 0 H MET A 87 5.367 3.415 2.863 1.00 0.00 H new ATOM 0 HA MET A 87 6.908 4.568 5.091 1.00 0.00 H new ATOM 0 HB2 MET A 87 5.382 1.963 4.741 1.00 0.00 H new ATOM 0 HB3 MET A 87 6.435 2.273 6.108 1.00 0.00 H new ATOM 0 HG2 MET A 87 4.658 4.520 5.788 1.00 0.00 H new ATOM 0 HG3 MET A 87 3.709 3.047 5.755 1.00 0.00 H new ATOM 0 HE1 MET A 87 6.213 4.641 9.287 1.00 0.00 H new ATOM 0 HE2 MET A 87 6.952 4.320 7.700 1.00 0.00 H new ATOM 0 HE3 MET A 87 5.689 5.564 7.859 1.00 0.00 H new ATOM 369 N CYS A 88 7.893 2.121 3.095 1.00 0.00 N ATOM 370 CA CYS A 88 9.105 1.460 2.645 1.00 0.00 C ATOM 371 C CYS A 88 9.486 1.969 1.262 1.00 0.00 C ATOM 372 O CYS A 88 10.507 2.642 1.111 1.00 0.00 O ATOM 373 CB CYS A 88 8.945 -0.071 2.647 1.00 0.00 C ATOM 374 SG CYS A 88 7.560 -0.713 1.649 1.00 0.00 S ATOM 0 H CYS A 88 7.044 1.853 2.598 1.00 0.00 H new ATOM 0 HA CYS A 88 9.908 1.699 3.342 1.00 0.00 H new ATOM 0 HB2 CYS A 88 9.871 -0.517 2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 88 8.814 -0.405 3.676 1.00 0.00 H new ATOM 379 N ASN A 89 8.613 1.673 0.296 1.00 0.00 N ATOM 380 CA ASN A 89 8.767 2.037 -1.123 1.00 0.00 C ATOM 381 C ASN A 89 8.081 1.006 -2.015 1.00 0.00 C ATOM 382 O ASN A 89 7.919 1.227 -3.213 1.00 0.00 O ATOM 383 CB ASN A 89 10.233 2.166 -1.559 1.00 0.00 C ATOM 384 CG ASN A 89 10.578 3.575 -2.005 1.00 0.00 C ATOM 385 OD1 ASN A 89 11.043 3.792 -3.123 1.00 0.00 O ATOM 386 ND2 ASN A 89 10.359 4.545 -1.130 1.00 0.00 N ATOM 0 H ASN A 89 7.752 1.158 0.481 1.00 0.00 H new ATOM 0 HA ASN A 89 8.299 3.015 -1.234 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.883 1.880 -0.732 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.430 1.470 -2.375 1.00 0.00 H new ATOM 0 HD21 ASN A 89 10.577 5.511 -1.374 1.00 0.00 H new ATOM 0 HD22 ASN A 89 9.972 4.326 -0.212 1.00 0.00 H new ATOM 393 N THR A 90 7.693 -0.123 -1.423 1.00 0.00 N ATOM 394 CA THR A 90 7.020 -1.193 -2.156 1.00 0.00 C ATOM 395 C THR A 90 5.735 -0.688 -2.812 1.00 0.00 C ATOM 396 O THR A 90 4.873 -0.135 -2.138 1.00 0.00 O ATOM 397 CB THR A 90 6.680 -2.376 -1.223 1.00 0.00 C ATOM 398 OG1 THR A 90 7.795 -2.666 -0.364 1.00 0.00 O ATOM 399 CG2 THR A 90 6.314 -3.621 -2.021 1.00 0.00 C ATOM 0 H THR A 90 7.835 -0.320 -0.432 1.00 0.00 H new ATOM 0 HA THR A 90 7.707 -1.533 -2.931 1.00 0.00 H new ATOM 0 HB THR A 90 5.819 -2.088 -0.619 1.00 0.00 H new ATOM 0 HG1 THR A 90 7.710 -2.153 0.467 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.080 -4.436 -1.336 1.00 0.00 H new ATOM 0 HG22 THR A 90 5.446 -3.411 -2.645 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.154 -3.908 -2.653 1.00 0.00 H new ATOM 407 N PRO A 91 5.606 -0.848 -4.141 1.00 0.00 N ATOM 408 CA PRO A 91 4.406 -0.430 -4.880 1.00 0.00 C ATOM 409 C PRO A 91 3.153 -1.181 -4.429 1.00 0.00 C ATOM 410 O PRO A 91 3.253 -2.208 -3.759 1.00 0.00 O ATOM 411 CB PRO A 91 4.736 -0.774 -6.339 1.00 0.00 C ATOM 412 CG PRO A 91 6.220 -0.908 -6.382 1.00 0.00 C ATOM 413 CD PRO A 91 6.622 -1.427 -5.031 1.00 0.00 C ATOM 0 HA PRO A 91 4.183 0.625 -4.719 1.00 0.00 H new ATOM 0 HB2 PRO A 91 4.248 -1.699 -6.646 1.00 0.00 H new ATOM 0 HB3 PRO A 91 4.391 0.008 -7.016 1.00 0.00 H new ATOM 0 HG2 PRO A 91 6.528 -1.593 -7.172 1.00 0.00 H new ATOM 0 HG3 PRO A 91 6.694 0.052 -6.589 1.00 0.00 H new ATOM 0 HD2 PRO A 91 6.614 -2.516 -4.998 1.00 0.00 H new ATOM 0 HD3 PRO A 91 7.628 -1.107 -4.758 1.00 0.00 H new ATOM 421 N LYS A 92 1.990 -0.654 -4.825 1.00 0.00 N ATOM 422 CA LYS A 92 0.679 -1.192 -4.438 1.00 0.00 C ATOM 423 C LYS A 92 0.640 -2.719 -4.455 1.00 0.00 C ATOM 424 O LYS A 92 0.418 -3.355 -3.425 1.00 0.00 O ATOM 425 CB LYS A 92 -0.400 -0.650 -5.377 1.00 0.00 C ATOM 426 CG LYS A 92 -1.654 -0.179 -4.661 1.00 0.00 C ATOM 427 CD LYS A 92 -2.895 -0.365 -5.519 1.00 0.00 C ATOM 428 CE LYS A 92 -4.161 -0.025 -4.745 1.00 0.00 C ATOM 429 NZ LYS A 92 -4.938 1.077 -5.376 1.00 0.00 N ATOM 0 H LYS A 92 1.930 0.166 -5.429 1.00 0.00 H new ATOM 0 HA LYS A 92 0.493 -0.870 -3.413 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.013 0.180 -5.950 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.671 -1.427 -6.092 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.770 -0.732 -3.729 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.549 0.873 -4.397 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.826 0.268 -6.403 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.946 -1.396 -5.869 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.789 -0.913 -4.674 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.895 0.259 -3.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.896 1.102 -4.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.463 1.984 -5.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.999 0.916 -6.402 1.00 0.00 H new ATOM 443 N TYR A 93 0.845 -3.302 -5.629 1.00 0.00 N ATOM 444 CA TYR A 93 0.823 -4.749 -5.772 1.00 0.00 C ATOM 445 C TYR A 93 1.889 -5.194 -6.759 1.00 0.00 C ATOM 446 O TYR A 93 1.912 -4.739 -7.903 1.00 0.00 O ATOM 447 CB TYR A 93 -0.562 -5.225 -6.227 1.00 0.00 C ATOM 448 CG TYR A 93 -1.586 -5.228 -5.115 1.00 0.00 C ATOM 449 CD1 TYR A 93 -1.518 -6.159 -4.087 1.00 0.00 C ATOM 450 CD2 TYR A 93 -2.611 -4.291 -5.084 1.00 0.00 C ATOM 451 CE1 TYR A 93 -2.445 -6.159 -3.062 1.00 0.00 C ATOM 452 CE2 TYR A 93 -3.540 -4.283 -4.060 1.00 0.00 C ATOM 453 CZ TYR A 93 -3.453 -5.218 -3.053 1.00 0.00 C ATOM 454 OH TYR A 93 -4.377 -5.212 -2.031 1.00 0.00 O ATOM 0 H TYR A 93 1.028 -2.794 -6.494 1.00 0.00 H new ATOM 0 HA TYR A 93 1.036 -5.197 -4.802 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.913 -4.582 -7.034 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.477 -6.232 -6.636 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.728 -6.895 -4.088 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.683 -3.557 -5.873 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.380 -6.892 -2.272 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -4.330 -3.547 -4.050 1.00 0.00 H new ATOM 0 HH TYR A 93 -5.019 -4.485 -2.174 1.00 0.00 H new ATOM 464 N ALA A 94 2.770 -6.075 -6.310 1.00 0.00 N ATOM 465 CA ALA A 94 3.863 -6.557 -7.139 1.00 0.00 C ATOM 466 C ALA A 94 3.345 -7.488 -8.225 1.00 0.00 C ATOM 467 O ALA A 94 2.631 -8.455 -7.944 1.00 0.00 O ATOM 468 CB ALA A 94 4.904 -7.264 -6.284 1.00 0.00 C ATOM 0 H ALA A 94 2.748 -6.472 -5.371 1.00 0.00 H new ATOM 0 HA ALA A 94 4.333 -5.699 -7.620 1.00 0.00 H new ATOM 0 HB1 ALA A 94 5.716 -7.619 -6.919 1.00 0.00 H new ATOM 0 HB2 ALA A 94 5.300 -6.569 -5.544 1.00 0.00 H new ATOM 0 HB3 ALA A 94 4.443 -8.111 -5.776 1.00 0.00 H new ATOM 474 N LYS A 95 3.694 -7.187 -9.464 1.00 0.00 N ATOM 475 CA LYS A 95 3.254 -7.983 -10.595 1.00 0.00 C ATOM 476 C LYS A 95 4.337 -8.024 -11.664 1.00 0.00 C ATOM 477 O LYS A 95 4.172 -7.364 -12.710 1.00 0.00 O ATOM 478 CB LYS A 95 1.958 -7.417 -11.172 1.00 0.00 C ATOM 479 CG LYS A 95 0.746 -8.287 -10.897 1.00 0.00 C ATOM 480 CD LYS A 95 -0.351 -7.514 -10.187 1.00 0.00 C ATOM 481 CE LYS A 95 -1.369 -8.454 -9.558 1.00 0.00 C ATOM 482 NZ LYS A 95 -1.897 -9.440 -10.538 1.00 0.00 N ATOM 483 OXT LYS A 95 5.355 -8.707 -11.442 1.00 0.00 O ATOM 0 H LYS A 95 4.284 -6.393 -9.712 1.00 0.00 H new ATOM 0 HA LYS A 95 3.065 -9.000 -10.252 1.00 0.00 H new ATOM 0 HB2 LYS A 95 1.786 -6.425 -10.755 1.00 0.00 H new ATOM 0 HB3 LYS A 95 2.071 -7.295 -12.249 1.00 0.00 H new ATOM 0 HG2 LYS A 95 0.362 -8.683 -11.837 1.00 0.00 H new ATOM 0 HG3 LYS A 95 1.042 -9.141 -10.288 1.00 0.00 H new ATOM 0 HD2 LYS A 95 0.088 -6.881 -9.416 1.00 0.00 H new ATOM 0 HD3 LYS A 95 -0.851 -6.854 -10.896 1.00 0.00 H new ATOM 0 HE2 LYS A 95 -0.907 -8.983 -8.724 1.00 0.00 H new ATOM 0 HE3 LYS A 95 -2.195 -7.872 -9.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 -2.714 -9.935 -10.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 -2.192 -8.945 -11.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -1.155 -10.131 -10.770 1.00 0.00 H new TER 497 LYS A 95 HETATM 498 ZN ZN A 96 5.711 -0.658 2.937 1.00 0.00 ZN