USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=9 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 119:sc= 0.256 USER MOD Set 1.2: A 90 THR OG1 : rot 127:sc= -0.0661! USER MOD Single : A 64 SER OG : rot 180:sc= 0.151 USER MOD Single : A 65 SER OG : rot 160:sc= 1.31 USER MOD Single : A 67 ASN : amide:sc= -0.216 X(o=-0.22,f=-0.28) USER MOD Single : A 70 GLN : amide:sc= 0.0642 X(o=0.064,f=0) USER MOD Single : A 72 LYS NZ :NH3+ -120:sc= 0.135 (180deg=-0.0684) USER MOD Single : A 75 SER OG : rot 180:sc=-0.000771 USER MOD Single : A 76 ASN : amide:sc= 0.772 K(o=0.77,f=-0.85) USER MOD Single : A 78 ASN : amide:sc= 0.0498! C(o=0.05!,f=-6.1!) USER MOD Single : A 83 SER OG : rot 180:sc= 0.178 USER MOD Single : A 86 ASN : amide:sc= 0.992 K(o=0.99,f=-0.002) USER MOD Single : A 87 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 89 ASN : amide:sc= 1.28 K(o=1.3,f=-0.03) USER MOD Single : A 92 LYS NZ :NH3+ -115:sc= 0.386 (180deg=-0.395) USER MOD Single : A 93 TYR OH : rot 52:sc= 1.38 USER MOD Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -16.057 -7.598 4.082 1.00 0.00 N ATOM 2 CA GLY A 63 -15.859 -7.070 2.713 1.00 0.00 C ATOM 3 C GLY A 63 -14.710 -6.087 2.640 1.00 0.00 C ATOM 4 O GLY A 63 -14.854 -4.926 3.031 1.00 0.00 O ATOM 0 HA2 GLY A 63 -15.670 -7.898 2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -16.774 -6.582 2.378 1.00 0.00 H new ATOM 10 N SER A 64 -13.565 -6.552 2.153 1.00 0.00 N ATOM 11 CA SER A 64 -12.398 -5.698 1.992 1.00 0.00 C ATOM 12 C SER A 64 -12.616 -4.711 0.848 1.00 0.00 C ATOM 13 O SER A 64 -13.390 -4.979 -0.075 1.00 0.00 O ATOM 14 CB SER A 64 -11.163 -6.558 1.716 1.00 0.00 C ATOM 15 OG SER A 64 -11.479 -7.940 1.789 1.00 0.00 O ATOM 0 H SER A 64 -13.422 -7.519 1.862 1.00 0.00 H new ATOM 0 HA SER A 64 -12.243 -5.134 2.912 1.00 0.00 H new ATOM 0 HB2 SER A 64 -10.766 -6.324 0.728 1.00 0.00 H new ATOM 0 HB3 SER A 64 -10.382 -6.321 2.438 1.00 0.00 H new ATOM 0 HG SER A 64 -10.675 -8.470 1.607 1.00 0.00 H new ATOM 21 N SER A 65 -11.957 -3.570 0.919 1.00 0.00 N ATOM 22 CA SER A 65 -12.060 -2.574 -0.129 1.00 0.00 C ATOM 23 C SER A 65 -10.877 -2.679 -1.084 1.00 0.00 C ATOM 24 O SER A 65 -9.810 -3.167 -0.713 1.00 0.00 O ATOM 25 CB SER A 65 -12.119 -1.177 0.484 1.00 0.00 C ATOM 26 OG SER A 65 -11.649 -1.188 1.821 1.00 0.00 O ATOM 0 H SER A 65 -11.344 -3.310 1.692 1.00 0.00 H new ATOM 0 HA SER A 65 -12.975 -2.754 -0.693 1.00 0.00 H new ATOM 0 HB2 SER A 65 -11.518 -0.489 -0.111 1.00 0.00 H new ATOM 0 HB3 SER A 65 -13.144 -0.808 0.458 1.00 0.00 H new ATOM 0 HG SER A 65 -11.397 -0.279 2.087 1.00 0.00 H new ATOM 32 N ALA A 66 -11.075 -2.232 -2.313 1.00 0.00 N ATOM 33 CA ALA A 66 -10.005 -2.199 -3.295 1.00 0.00 C ATOM 34 C ALA A 66 -9.450 -0.784 -3.399 1.00 0.00 C ATOM 35 O ALA A 66 -8.523 -0.514 -4.164 1.00 0.00 O ATOM 36 CB ALA A 66 -10.506 -2.686 -4.648 1.00 0.00 C ATOM 0 H ALA A 66 -11.971 -1.886 -2.655 1.00 0.00 H new ATOM 0 HA ALA A 66 -9.206 -2.867 -2.975 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -9.691 -2.654 -5.371 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -10.869 -3.710 -4.555 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -11.318 -2.043 -4.988 1.00 0.00 H new ATOM 42 N ASN A 67 -10.050 0.120 -2.636 1.00 0.00 N ATOM 43 CA ASN A 67 -9.614 1.508 -2.582 1.00 0.00 C ATOM 44 C ASN A 67 -8.403 1.637 -1.671 1.00 0.00 C ATOM 45 O ASN A 67 -7.295 1.904 -2.135 1.00 0.00 O ATOM 46 CB ASN A 67 -10.753 2.396 -2.078 1.00 0.00 C ATOM 47 CG ASN A 67 -10.507 3.875 -2.309 1.00 0.00 C ATOM 48 OD1 ASN A 67 -10.098 4.295 -3.390 1.00 0.00 O ATOM 49 ND2 ASN A 67 -10.771 4.670 -1.288 1.00 0.00 N ATOM 0 H ASN A 67 -10.850 -0.088 -2.039 1.00 0.00 H new ATOM 0 HA ASN A 67 -9.335 1.832 -3.585 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -11.678 2.106 -2.576 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -10.897 2.221 -1.012 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -10.637 5.677 -1.378 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -11.109 4.277 -0.410 1.00 0.00 H new ATOM 56 N ASP A 68 -8.609 1.436 -0.375 1.00 0.00 N ATOM 57 CA ASP A 68 -7.499 1.417 0.568 1.00 0.00 C ATOM 58 C ASP A 68 -6.848 0.045 0.560 1.00 0.00 C ATOM 59 O ASP A 68 -7.531 -0.979 0.558 1.00 0.00 O ATOM 60 CB ASP A 68 -7.948 1.781 1.993 1.00 0.00 C ATOM 61 CG ASP A 68 -9.106 0.937 2.498 1.00 0.00 C ATOM 62 OD1 ASP A 68 -10.222 1.049 1.941 1.00 0.00 O ATOM 63 OD2 ASP A 68 -8.916 0.175 3.469 1.00 0.00 O ATOM 0 H ASP A 68 -9.527 1.285 0.044 1.00 0.00 H new ATOM 0 HA ASP A 68 -6.778 2.171 0.252 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.103 1.667 2.672 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -8.237 2.832 2.017 1.00 0.00 H new ATOM 68 N TRP A 69 -5.530 0.026 0.540 1.00 0.00 N ATOM 69 CA TRP A 69 -4.794 -1.211 0.411 1.00 0.00 C ATOM 70 C TRP A 69 -3.702 -1.300 1.471 1.00 0.00 C ATOM 71 O TRP A 69 -3.378 -0.309 2.127 1.00 0.00 O ATOM 72 CB TRP A 69 -4.197 -1.310 -0.995 1.00 0.00 C ATOM 73 CG TRP A 69 -3.315 -0.154 -1.357 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.699 1.069 -1.849 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.889 -0.114 -1.258 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.595 1.852 -2.062 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.472 1.150 -1.701 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.924 -1.031 -0.831 1.00 0.00 C ATOM 79 CZ2 TRP A 69 -0.128 1.521 -1.732 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.406 -0.663 -0.863 1.00 0.00 C ATOM 81 CH2 TRP A 69 0.793 0.605 -1.308 1.00 0.00 C ATOM 0 H TRP A 69 -4.946 0.859 0.612 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.476 -2.048 0.564 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.622 -2.233 -1.072 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -5.008 -1.378 -1.720 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.719 1.369 -2.040 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.606 2.803 -2.430 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.214 -2.011 -0.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.174 2.498 -2.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.160 -1.365 -0.539 1.00 0.00 H new ATOM 0 HH2 TRP A 69 1.841 0.866 -1.317 1.00 0.00 H new ATOM 92 N GLN A 70 -3.120 -2.478 1.612 1.00 0.00 N ATOM 93 CA GLN A 70 -2.142 -2.726 2.653 1.00 0.00 C ATOM 94 C GLN A 70 -0.841 -3.212 2.043 1.00 0.00 C ATOM 95 O GLN A 70 -0.847 -4.070 1.161 1.00 0.00 O ATOM 96 CB GLN A 70 -2.674 -3.760 3.643 1.00 0.00 C ATOM 97 CG GLN A 70 -2.045 -3.660 5.022 1.00 0.00 C ATOM 98 CD GLN A 70 -1.867 -5.013 5.677 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.633 -5.391 6.560 1.00 0.00 O ATOM 100 NE2 GLN A 70 -0.855 -5.751 5.251 1.00 0.00 N ATOM 0 H GLN A 70 -3.310 -3.282 1.014 1.00 0.00 H new ATOM 0 HA GLN A 70 -1.955 -1.793 3.186 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.753 -3.641 3.735 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.497 -4.758 3.243 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -1.075 -3.169 4.941 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.669 -3.031 5.658 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.242 -5.400 4.515 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.688 -6.671 5.658 1.00 0.00 H new ATOM 109 N CYS A 71 0.260 -2.655 2.510 1.00 0.00 N ATOM 110 CA CYS A 71 1.573 -2.990 1.996 1.00 0.00 C ATOM 111 C CYS A 71 2.038 -4.325 2.565 1.00 0.00 C ATOM 112 O CYS A 71 1.555 -4.769 3.612 1.00 0.00 O ATOM 113 CB CYS A 71 2.523 -1.845 2.343 1.00 0.00 C ATOM 114 SG CYS A 71 4.313 -2.201 2.287 1.00 0.00 S ATOM 0 H CYS A 71 0.269 -1.959 3.255 1.00 0.00 H new ATOM 0 HA CYS A 71 1.549 -3.109 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.321 -1.020 1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.279 -1.496 3.346 1.00 0.00 H new ATOM 119 N LYS A 72 2.972 -4.961 1.875 1.00 0.00 N ATOM 120 CA LYS A 72 3.380 -6.313 2.221 1.00 0.00 C ATOM 121 C LYS A 72 4.664 -6.312 3.043 1.00 0.00 C ATOM 122 O LYS A 72 5.112 -7.358 3.510 1.00 0.00 O ATOM 123 CB LYS A 72 3.561 -7.152 0.949 1.00 0.00 C ATOM 124 CG LYS A 72 4.749 -6.737 0.094 1.00 0.00 C ATOM 125 CD LYS A 72 4.333 -6.388 -1.329 1.00 0.00 C ATOM 126 CE LYS A 72 4.332 -7.616 -2.230 1.00 0.00 C ATOM 127 NZ LYS A 72 5.708 -8.062 -2.581 1.00 0.00 N ATOM 0 H LYS A 72 3.461 -4.563 1.073 1.00 0.00 H new ATOM 0 HA LYS A 72 2.594 -6.757 2.832 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.678 -8.198 1.231 1.00 0.00 H new ATOM 0 HB3 LYS A 72 2.654 -7.083 0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 72 5.241 -5.877 0.549 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.479 -7.546 0.070 1.00 0.00 H new ATOM 0 HD2 LYS A 72 3.338 -5.943 -1.319 1.00 0.00 H new ATOM 0 HD3 LYS A 72 5.013 -5.639 -1.734 1.00 0.00 H new ATOM 0 HE2 LYS A 72 3.805 -8.429 -1.731 1.00 0.00 H new ATOM 0 HE3 LYS A 72 3.781 -7.393 -3.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 5.830 -8.031 -3.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 6.402 -7.432 -2.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 5.854 -9.035 -2.245 1.00 0.00 H new ATOM 141 N THR A 73 5.254 -5.141 3.222 1.00 0.00 N ATOM 142 CA THR A 73 6.505 -5.044 3.960 1.00 0.00 C ATOM 143 C THR A 73 6.284 -4.580 5.397 1.00 0.00 C ATOM 144 O THR A 73 6.760 -5.213 6.342 1.00 0.00 O ATOM 145 CB THR A 73 7.490 -4.095 3.263 1.00 0.00 C ATOM 146 OG1 THR A 73 7.163 -3.985 1.869 1.00 0.00 O ATOM 147 CG2 THR A 73 8.915 -4.595 3.421 1.00 0.00 C ATOM 0 H THR A 73 4.893 -4.254 2.872 1.00 0.00 H new ATOM 0 HA THR A 73 6.930 -6.047 3.983 1.00 0.00 H new ATOM 0 HB THR A 73 7.412 -3.112 3.729 1.00 0.00 H new ATOM 0 HG1 THR A 73 6.940 -3.054 1.658 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.599 -3.909 2.920 1.00 0.00 H new ATOM 0 HG22 THR A 73 9.166 -4.649 4.480 1.00 0.00 H new ATOM 0 HG23 THR A 73 9.004 -5.586 2.976 1.00 0.00 H new ATOM 155 N CYS A 74 5.553 -3.485 5.564 1.00 0.00 N ATOM 156 CA CYS A 74 5.325 -2.920 6.885 1.00 0.00 C ATOM 157 C CYS A 74 4.012 -3.423 7.460 1.00 0.00 C ATOM 158 O CYS A 74 3.720 -3.223 8.640 1.00 0.00 O ATOM 159 CB CYS A 74 5.309 -1.392 6.813 1.00 0.00 C ATOM 160 SG CYS A 74 4.133 -0.718 5.594 1.00 0.00 S ATOM 0 H CYS A 74 5.109 -2.972 4.802 1.00 0.00 H new ATOM 0 HA CYS A 74 6.138 -3.236 7.538 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.063 -0.995 7.798 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.311 -1.040 6.569 1.00 0.00 H new ATOM 165 N SER A 75 3.226 -4.078 6.607 1.00 0.00 N ATOM 166 CA SER A 75 1.898 -4.561 6.971 1.00 0.00 C ATOM 167 C SER A 75 0.995 -3.410 7.408 1.00 0.00 C ATOM 168 O SER A 75 0.009 -3.612 8.115 1.00 0.00 O ATOM 169 CB SER A 75 1.986 -5.623 8.074 1.00 0.00 C ATOM 170 OG SER A 75 3.209 -6.345 7.997 1.00 0.00 O ATOM 0 H SER A 75 3.493 -4.288 5.645 1.00 0.00 H new ATOM 0 HA SER A 75 1.458 -5.020 6.086 1.00 0.00 H new ATOM 0 HB2 SER A 75 1.904 -5.145 9.050 1.00 0.00 H new ATOM 0 HB3 SER A 75 1.147 -6.313 7.986 1.00 0.00 H new ATOM 0 HG SER A 75 3.240 -7.014 8.712 1.00 0.00 H new ATOM 176 N ASN A 76 1.344 -2.202 6.987 1.00 0.00 N ATOM 177 CA ASN A 76 0.525 -1.036 7.262 1.00 0.00 C ATOM 178 C ASN A 76 -0.297 -0.696 6.029 1.00 0.00 C ATOM 179 O ASN A 76 0.178 -0.818 4.897 1.00 0.00 O ATOM 180 CB ASN A 76 1.406 0.149 7.703 1.00 0.00 C ATOM 181 CG ASN A 76 1.303 1.367 6.798 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.483 2.258 7.021 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.150 1.423 5.787 1.00 0.00 N ATOM 0 H ASN A 76 2.191 -2.007 6.453 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.159 -1.253 8.082 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.128 0.438 8.717 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.445 -0.178 7.738 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.140 2.225 5.157 1.00 0.00 H new ATOM 0 HD22 ASN A 76 2.815 0.664 5.636 1.00 0.00 H new ATOM 190 N VAL A 77 -1.546 -0.328 6.245 1.00 0.00 N ATOM 191 CA VAL A 77 -2.410 0.080 5.155 1.00 0.00 C ATOM 192 C VAL A 77 -2.103 1.525 4.777 1.00 0.00 C ATOM 193 O VAL A 77 -2.200 2.437 5.599 1.00 0.00 O ATOM 194 CB VAL A 77 -3.910 -0.120 5.508 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.118 -0.172 7.012 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.796 0.948 4.874 1.00 0.00 C ATOM 0 H VAL A 77 -1.984 -0.303 7.166 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.212 -0.555 4.291 1.00 0.00 H new ATOM 0 HB VAL A 77 -4.209 -1.080 5.088 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.177 -0.313 7.228 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -3.549 -1.003 7.429 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -3.777 0.762 7.459 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.836 0.768 5.148 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.492 1.932 5.231 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -4.695 0.908 3.789 1.00 0.00 H new ATOM 206 N ASN A 78 -1.704 1.716 3.530 1.00 0.00 N ATOM 207 CA ASN A 78 -1.246 3.016 3.060 1.00 0.00 C ATOM 208 C ASN A 78 -2.429 3.922 2.744 1.00 0.00 C ATOM 209 O ASN A 78 -3.554 3.651 3.168 1.00 0.00 O ATOM 210 CB ASN A 78 -0.361 2.844 1.822 1.00 0.00 C ATOM 211 CG ASN A 78 1.118 2.876 2.156 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.687 3.939 2.399 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.754 1.715 2.170 1.00 0.00 N ATOM 0 H ASN A 78 -1.688 0.983 2.820 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.660 3.484 3.851 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.600 1.898 1.337 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.586 3.635 1.106 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.750 1.682 2.388 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.248 0.854 1.963 1.00 0.00 H new ATOM 220 N TRP A 79 -2.174 5.001 2.010 1.00 0.00 N ATOM 221 CA TRP A 79 -3.239 5.889 1.574 1.00 0.00 C ATOM 222 C TRP A 79 -4.220 5.100 0.726 1.00 0.00 C ATOM 223 O TRP A 79 -3.815 4.173 0.017 1.00 0.00 O ATOM 224 CB TRP A 79 -2.658 7.058 0.777 1.00 0.00 C ATOM 225 CG TRP A 79 -3.512 8.286 0.770 1.00 0.00 C ATOM 226 CD1 TRP A 79 -4.217 8.803 1.816 1.00 0.00 C ATOM 227 CD2 TRP A 79 -3.737 9.162 -0.338 1.00 0.00 C ATOM 228 NE1 TRP A 79 -4.876 9.939 1.423 1.00 0.00 N ATOM 229 CE2 TRP A 79 -4.594 10.184 0.106 1.00 0.00 C ATOM 230 CE3 TRP A 79 -3.296 9.179 -1.665 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -5.021 11.212 -0.730 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -3.718 10.201 -2.492 1.00 0.00 C ATOM 233 CH2 TRP A 79 -4.572 11.207 -2.021 1.00 0.00 C ATOM 0 H TRP A 79 -1.240 5.278 1.707 1.00 0.00 H new ATOM 0 HA TRP A 79 -3.758 6.297 2.442 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -1.681 7.312 1.188 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -2.497 6.736 -0.252 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -4.251 8.380 2.809 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -5.479 10.509 2.016 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -2.638 8.407 -2.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -5.683 11.986 -0.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -3.384 10.225 -3.519 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -4.882 11.995 -2.692 1.00 0.00 H new ATOM 244 N ALA A 80 -5.491 5.466 0.798 1.00 0.00 N ATOM 245 CA ALA A 80 -6.559 4.713 0.155 1.00 0.00 C ATOM 246 C ALA A 80 -6.543 4.873 -1.358 1.00 0.00 C ATOM 247 O ALA A 80 -7.544 5.287 -1.946 1.00 0.00 O ATOM 248 CB ALA A 80 -7.906 5.140 0.715 1.00 0.00 C ATOM 0 H ALA A 80 -5.812 6.292 1.303 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.393 3.658 0.371 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.699 4.572 0.229 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -7.930 4.951 1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.056 6.204 0.530 1.00 0.00 H new ATOM 254 N ARG A 81 -5.390 4.557 -1.958 1.00 0.00 N ATOM 255 CA ARG A 81 -5.210 4.517 -3.409 1.00 0.00 C ATOM 256 C ARG A 81 -3.736 4.587 -3.802 1.00 0.00 C ATOM 257 O ARG A 81 -3.414 4.379 -4.971 1.00 0.00 O ATOM 258 CB ARG A 81 -5.940 5.663 -4.117 1.00 0.00 C ATOM 259 CG ARG A 81 -5.387 7.037 -3.761 1.00 0.00 C ATOM 260 CD ARG A 81 -6.451 8.114 -3.881 1.00 0.00 C ATOM 261 NE ARG A 81 -7.471 7.989 -2.843 1.00 0.00 N ATOM 262 CZ ARG A 81 -8.173 9.016 -2.366 1.00 0.00 C ATOM 263 NH1 ARG A 81 -7.973 10.241 -2.834 1.00 0.00 N ATOM 264 NH2 ARG A 81 -9.079 8.823 -1.420 1.00 0.00 N ATOM 0 H ARG A 81 -4.545 4.319 -1.439 1.00 0.00 H new ATOM 0 HA ARG A 81 -5.634 3.564 -3.725 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.870 5.519 -5.195 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.998 5.626 -3.858 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -4.997 7.021 -2.743 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -4.551 7.275 -4.419 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -5.983 9.096 -3.814 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -6.922 8.052 -4.862 1.00 0.00 H new ATOM 0 HE ARG A 81 -7.657 7.062 -2.461 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -7.278 10.401 -3.564 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -8.514 11.023 -2.464 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -9.242 7.885 -1.053 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -9.614 9.612 -1.058 1.00 0.00 H new ATOM 278 N ARG A 82 -2.857 4.875 -2.827 1.00 0.00 N ATOM 279 CA ARG A 82 -1.428 5.138 -3.087 1.00 0.00 C ATOM 280 C ARG A 82 -0.826 4.196 -4.131 1.00 0.00 C ATOM 281 O ARG A 82 -1.167 3.017 -4.191 1.00 0.00 O ATOM 282 CB ARG A 82 -0.623 5.038 -1.787 1.00 0.00 C ATOM 283 CG ARG A 82 -0.245 6.387 -1.204 1.00 0.00 C ATOM 284 CD ARG A 82 1.257 6.558 -1.088 1.00 0.00 C ATOM 285 NE ARG A 82 1.753 7.592 -1.993 1.00 0.00 N ATOM 286 CZ ARG A 82 2.900 7.508 -2.663 1.00 0.00 C ATOM 287 NH1 ARG A 82 3.694 6.460 -2.486 1.00 0.00 N ATOM 288 NH2 ARG A 82 3.250 8.468 -3.512 1.00 0.00 N ATOM 0 H ARG A 82 -3.113 4.932 -1.841 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.370 6.149 -3.490 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -1.204 4.483 -1.051 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.285 4.465 -1.974 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.652 7.180 -1.832 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.699 6.496 -0.219 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.516 6.818 -0.062 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.750 5.612 -1.311 1.00 0.00 H new ATOM 0 HE ARG A 82 1.185 8.430 -2.119 1.00 0.00 H new ATOM 0 HH11 ARG A 82 3.425 5.720 -1.837 1.00 0.00 H new ATOM 0 HH12 ARG A 82 4.573 6.394 -2.999 1.00 0.00 H new ATOM 0 HH21 ARG A 82 2.639 9.273 -3.652 1.00 0.00 H new ATOM 0 HH22 ARG A 82 4.130 8.400 -4.024 1.00 0.00 H new ATOM 302 N SER A 83 0.059 4.735 -4.952 1.00 0.00 N ATOM 303 CA SER A 83 0.727 3.963 -5.991 1.00 0.00 C ATOM 304 C SER A 83 1.792 3.050 -5.392 1.00 0.00 C ATOM 305 O SER A 83 2.135 2.015 -5.964 1.00 0.00 O ATOM 306 CB SER A 83 1.360 4.928 -6.991 1.00 0.00 C ATOM 307 OG SER A 83 1.205 6.268 -6.544 1.00 0.00 O ATOM 0 H SER A 83 0.335 5.716 -4.919 1.00 0.00 H new ATOM 0 HA SER A 83 -0.005 3.333 -6.496 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.418 4.697 -7.111 1.00 0.00 H new ATOM 0 HB3 SER A 83 0.895 4.807 -7.969 1.00 0.00 H new ATOM 0 HG SER A 83 1.616 6.878 -7.191 1.00 0.00 H new ATOM 313 N GLU A 84 2.313 3.443 -4.236 1.00 0.00 N ATOM 314 CA GLU A 84 3.375 2.700 -3.569 1.00 0.00 C ATOM 315 C GLU A 84 3.375 3.037 -2.080 1.00 0.00 C ATOM 316 O GLU A 84 2.732 4.004 -1.669 1.00 0.00 O ATOM 317 CB GLU A 84 4.733 3.036 -4.208 1.00 0.00 C ATOM 318 CG GLU A 84 4.753 4.378 -4.924 1.00 0.00 C ATOM 319 CD GLU A 84 5.996 5.199 -4.646 1.00 0.00 C ATOM 320 OE1 GLU A 84 7.009 5.008 -5.343 1.00 0.00 O ATOM 321 OE2 GLU A 84 5.950 6.067 -3.748 1.00 0.00 O ATOM 0 H GLU A 84 2.013 4.281 -3.737 1.00 0.00 H new ATOM 0 HA GLU A 84 3.201 1.630 -3.684 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.500 3.035 -3.433 1.00 0.00 H new ATOM 0 HB3 GLU A 84 4.996 2.251 -4.917 1.00 0.00 H new ATOM 0 HG2 GLU A 84 4.673 4.208 -5.998 1.00 0.00 H new ATOM 0 HG3 GLU A 84 3.875 4.952 -4.626 1.00 0.00 H new ATOM 328 N CYS A 85 4.074 2.244 -1.273 1.00 0.00 N ATOM 329 CA CYS A 85 4.115 2.464 0.168 1.00 0.00 C ATOM 330 C CYS A 85 4.815 3.777 0.508 1.00 0.00 C ATOM 331 O CYS A 85 5.729 4.210 -0.196 1.00 0.00 O ATOM 332 CB CYS A 85 4.823 1.302 0.881 1.00 0.00 C ATOM 333 SG CYS A 85 4.889 1.472 2.699 1.00 0.00 S ATOM 0 H CYS A 85 4.619 1.444 -1.593 1.00 0.00 H new ATOM 0 HA CYS A 85 3.084 2.518 0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.312 0.372 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.840 1.220 0.497 1.00 0.00 H new ATOM 338 N ASN A 86 4.363 4.405 1.583 1.00 0.00 N ATOM 339 CA ASN A 86 4.986 5.619 2.097 1.00 0.00 C ATOM 340 C ASN A 86 6.217 5.272 2.937 1.00 0.00 C ATOM 341 O ASN A 86 7.141 6.073 3.075 1.00 0.00 O ATOM 342 CB ASN A 86 3.971 6.406 2.941 1.00 0.00 C ATOM 343 CG ASN A 86 4.602 7.537 3.732 1.00 0.00 C ATOM 344 OD1 ASN A 86 4.820 8.630 3.208 1.00 0.00 O ATOM 345 ND2 ASN A 86 4.895 7.287 4.998 1.00 0.00 N ATOM 0 H ASN A 86 3.557 4.090 2.123 1.00 0.00 H new ATOM 0 HA ASN A 86 5.305 6.236 1.257 1.00 0.00 H new ATOM 0 HB2 ASN A 86 3.202 6.814 2.285 1.00 0.00 H new ATOM 0 HB3 ASN A 86 3.473 5.723 3.629 1.00 0.00 H new ATOM 0 HD21 ASN A 86 5.317 8.013 5.577 1.00 0.00 H new ATOM 0 HD22 ASN A 86 4.699 6.368 5.395 1.00 0.00 H new ATOM 352 N MET A 87 6.243 4.058 3.471 1.00 0.00 N ATOM 353 CA MET A 87 7.295 3.661 4.400 1.00 0.00 C ATOM 354 C MET A 87 8.357 2.826 3.697 1.00 0.00 C ATOM 355 O MET A 87 9.542 3.164 3.721 1.00 0.00 O ATOM 356 CB MET A 87 6.728 2.875 5.593 1.00 0.00 C ATOM 357 CG MET A 87 5.231 3.055 5.817 1.00 0.00 C ATOM 358 SD MET A 87 4.836 4.544 6.761 1.00 0.00 S ATOM 359 CE MET A 87 4.452 3.832 8.360 1.00 0.00 C ATOM 0 H MET A 87 5.551 3.333 3.279 1.00 0.00 H new ATOM 0 HA MET A 87 7.752 4.577 4.775 1.00 0.00 H new ATOM 0 HB2 MET A 87 6.935 1.815 5.445 1.00 0.00 H new ATOM 0 HB3 MET A 87 7.257 3.180 6.496 1.00 0.00 H new ATOM 0 HG2 MET A 87 4.727 3.098 4.852 1.00 0.00 H new ATOM 0 HG3 MET A 87 4.840 2.184 6.342 1.00 0.00 H new ATOM 0 HE1 MET A 87 4.187 4.626 9.058 1.00 0.00 H new ATOM 0 HE2 MET A 87 3.614 3.143 8.259 1.00 0.00 H new ATOM 0 HE3 MET A 87 5.321 3.293 8.737 1.00 0.00 H new ATOM 369 N CYS A 88 7.928 1.745 3.058 1.00 0.00 N ATOM 370 CA CYS A 88 8.847 0.833 2.395 1.00 0.00 C ATOM 371 C CYS A 88 9.086 1.252 0.954 1.00 0.00 C ATOM 372 O CYS A 88 10.090 0.879 0.345 1.00 0.00 O ATOM 373 CB CYS A 88 8.289 -0.587 2.427 1.00 0.00 C ATOM 374 SG CYS A 88 7.402 -0.994 3.959 1.00 0.00 S ATOM 0 H CYS A 88 6.946 1.479 2.986 1.00 0.00 H new ATOM 0 HA CYS A 88 9.797 0.864 2.928 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.614 -0.721 1.581 1.00 0.00 H new ATOM 0 HB3 CYS A 88 9.109 -1.292 2.295 1.00 0.00 H new ATOM 379 N ASN A 89 8.147 2.029 0.426 1.00 0.00 N ATOM 380 CA ASN A 89 8.166 2.451 -0.971 1.00 0.00 C ATOM 381 C ASN A 89 7.945 1.255 -1.894 1.00 0.00 C ATOM 382 O ASN A 89 8.352 1.266 -3.059 1.00 0.00 O ATOM 383 CB ASN A 89 9.473 3.171 -1.325 1.00 0.00 C ATOM 384 CG ASN A 89 9.257 4.314 -2.297 1.00 0.00 C ATOM 385 OD1 ASN A 89 9.547 5.471 -1.989 1.00 0.00 O ATOM 386 ND2 ASN A 89 8.757 3.997 -3.477 1.00 0.00 N ATOM 0 H ASN A 89 7.350 2.385 0.954 1.00 0.00 H new ATOM 0 HA ASN A 89 7.350 3.159 -1.114 1.00 0.00 H new ATOM 0 HB2 ASN A 89 9.932 3.554 -0.414 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.173 2.456 -1.758 1.00 0.00 H new ATOM 0 HD21 ASN A 89 8.597 4.723 -4.175 1.00 0.00 H new ATOM 0 HD22 ASN A 89 8.531 3.026 -3.691 1.00 0.00 H new ATOM 393 N THR A 90 7.310 0.221 -1.357 1.00 0.00 N ATOM 394 CA THR A 90 6.904 -0.925 -2.149 1.00 0.00 C ATOM 395 C THR A 90 5.821 -0.513 -3.129 1.00 0.00 C ATOM 396 O THR A 90 4.801 0.037 -2.719 1.00 0.00 O ATOM 397 CB THR A 90 6.344 -2.047 -1.253 1.00 0.00 C ATOM 398 OG1 THR A 90 6.439 -1.674 0.129 1.00 0.00 O ATOM 399 CG2 THR A 90 7.086 -3.352 -1.484 1.00 0.00 C ATOM 0 H THR A 90 7.065 0.156 -0.369 1.00 0.00 H new ATOM 0 HA THR A 90 7.782 -1.292 -2.680 1.00 0.00 H new ATOM 0 HB THR A 90 5.296 -2.194 -1.515 1.00 0.00 H new ATOM 0 HG1 THR A 90 5.560 -1.764 0.553 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.670 -4.126 -0.839 1.00 0.00 H new ATOM 0 HG22 THR A 90 6.979 -3.652 -2.526 1.00 0.00 H new ATOM 0 HG23 THR A 90 8.142 -3.216 -1.253 1.00 0.00 H new ATOM 407 N PRO A 91 6.028 -0.741 -4.431 1.00 0.00 N ATOM 408 CA PRO A 91 5.006 -0.455 -5.428 1.00 0.00 C ATOM 409 C PRO A 91 3.741 -1.254 -5.136 1.00 0.00 C ATOM 410 O PRO A 91 3.835 -2.441 -4.810 1.00 0.00 O ATOM 411 CB PRO A 91 5.641 -0.891 -6.755 1.00 0.00 C ATOM 412 CG PRO A 91 6.792 -1.764 -6.377 1.00 0.00 C ATOM 413 CD PRO A 91 7.254 -1.289 -5.028 1.00 0.00 C ATOM 0 HA PRO A 91 4.708 0.593 -5.440 1.00 0.00 H new ATOM 0 HB2 PRO A 91 4.925 -1.431 -7.374 1.00 0.00 H new ATOM 0 HB3 PRO A 91 5.975 -0.029 -7.332 1.00 0.00 H new ATOM 0 HG2 PRO A 91 6.490 -2.811 -6.339 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.594 -1.690 -7.111 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.663 -2.104 -4.432 1.00 0.00 H new ATOM 0 HD3 PRO A 91 8.034 -0.533 -5.112 1.00 0.00 H new ATOM 421 N LYS A 92 2.591 -0.588 -5.294 1.00 0.00 N ATOM 422 CA LYS A 92 1.271 -1.070 -4.851 1.00 0.00 C ATOM 423 C LYS A 92 1.214 -2.570 -4.577 1.00 0.00 C ATOM 424 O LYS A 92 1.270 -2.997 -3.425 1.00 0.00 O ATOM 425 CB LYS A 92 0.212 -0.703 -5.890 1.00 0.00 C ATOM 426 CG LYS A 92 -0.946 0.089 -5.317 1.00 0.00 C ATOM 427 CD LYS A 92 -2.274 -0.573 -5.624 1.00 0.00 C ATOM 428 CE LYS A 92 -3.440 0.320 -5.239 1.00 0.00 C ATOM 429 NZ LYS A 92 -3.473 1.575 -6.039 1.00 0.00 N ATOM 0 H LYS A 92 2.548 0.326 -5.745 1.00 0.00 H new ATOM 0 HA LYS A 92 1.074 -0.576 -3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.680 -0.123 -6.686 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.172 -1.616 -6.344 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -0.826 0.183 -4.238 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -0.937 1.098 -5.728 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.328 -0.807 -6.687 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.344 -1.518 -5.086 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.374 -0.224 -5.380 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.372 0.568 -4.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -3.312 2.390 -5.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -2.729 1.544 -6.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.401 1.669 -6.499 1.00 0.00 H new ATOM 443 N TYR A 93 1.096 -3.367 -5.625 1.00 0.00 N ATOM 444 CA TYR A 93 1.021 -4.807 -5.455 1.00 0.00 C ATOM 445 C TYR A 93 1.869 -5.523 -6.492 1.00 0.00 C ATOM 446 O TYR A 93 1.354 -6.162 -7.409 1.00 0.00 O ATOM 447 CB TYR A 93 -0.434 -5.278 -5.507 1.00 0.00 C ATOM 448 CG TYR A 93 -1.142 -5.115 -4.179 1.00 0.00 C ATOM 449 CD1 TYR A 93 -0.826 -5.932 -3.099 1.00 0.00 C ATOM 450 CD2 TYR A 93 -2.099 -4.125 -3.994 1.00 0.00 C ATOM 451 CE1 TYR A 93 -1.446 -5.769 -1.876 1.00 0.00 C ATOM 452 CE2 TYR A 93 -2.728 -3.960 -2.774 1.00 0.00 C ATOM 453 CZ TYR A 93 -2.394 -4.783 -1.716 1.00 0.00 C ATOM 454 OH TYR A 93 -2.999 -4.614 -0.491 1.00 0.00 O ATOM 0 H TYR A 93 1.050 -3.046 -6.592 1.00 0.00 H new ATOM 0 HA TYR A 93 1.422 -5.057 -4.473 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.968 -4.714 -6.272 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.463 -6.326 -5.805 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.083 -6.707 -3.219 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.356 -3.474 -4.816 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.188 -6.413 -1.048 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -3.477 -3.192 -2.649 1.00 0.00 H new ATOM 0 HH TYR A 93 -2.313 -4.541 0.205 1.00 0.00 H new ATOM 464 N ALA A 94 3.176 -5.391 -6.346 1.00 0.00 N ATOM 465 CA ALA A 94 4.115 -6.116 -7.180 1.00 0.00 C ATOM 466 C ALA A 94 4.320 -7.520 -6.625 1.00 0.00 C ATOM 467 O ALA A 94 5.037 -7.709 -5.641 1.00 0.00 O ATOM 468 CB ALA A 94 5.437 -5.370 -7.265 1.00 0.00 C ATOM 0 H ALA A 94 3.612 -4.784 -5.652 1.00 0.00 H new ATOM 0 HA ALA A 94 3.708 -6.195 -8.188 1.00 0.00 H new ATOM 0 HB1 ALA A 94 6.130 -5.928 -7.895 1.00 0.00 H new ATOM 0 HB2 ALA A 94 5.271 -4.382 -7.695 1.00 0.00 H new ATOM 0 HB3 ALA A 94 5.860 -5.264 -6.266 1.00 0.00 H new ATOM 474 N LYS A 95 3.661 -8.492 -7.236 1.00 0.00 N ATOM 475 CA LYS A 95 3.750 -9.871 -6.789 1.00 0.00 C ATOM 476 C LYS A 95 4.935 -10.554 -7.452 1.00 0.00 C ATOM 477 O LYS A 95 5.125 -10.355 -8.671 1.00 0.00 O ATOM 478 CB LYS A 95 2.457 -10.627 -7.113 1.00 0.00 C ATOM 479 CG LYS A 95 1.232 -10.086 -6.390 1.00 0.00 C ATOM 480 CD LYS A 95 0.271 -9.403 -7.351 1.00 0.00 C ATOM 481 CE LYS A 95 -1.141 -9.942 -7.204 1.00 0.00 C ATOM 482 NZ LYS A 95 -1.586 -10.668 -8.421 1.00 0.00 N ATOM 483 OXT LYS A 95 5.681 -11.270 -6.751 1.00 0.00 O ATOM 0 H LYS A 95 3.057 -8.349 -8.045 1.00 0.00 H new ATOM 0 HA LYS A 95 3.892 -9.879 -5.708 1.00 0.00 H new ATOM 0 HB2 LYS A 95 2.282 -10.584 -8.188 1.00 0.00 H new ATOM 0 HB3 LYS A 95 2.586 -11.678 -6.853 1.00 0.00 H new ATOM 0 HG2 LYS A 95 0.719 -10.902 -5.881 1.00 0.00 H new ATOM 0 HG3 LYS A 95 1.545 -9.378 -5.623 1.00 0.00 H new ATOM 0 HD2 LYS A 95 0.272 -8.329 -7.166 1.00 0.00 H new ATOM 0 HD3 LYS A 95 0.613 -9.551 -8.375 1.00 0.00 H new ATOM 0 HE2 LYS A 95 -1.186 -10.611 -6.345 1.00 0.00 H new ATOM 0 HE3 LYS A 95 -1.825 -9.118 -7.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 -2.554 -11.020 -8.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 -1.567 -10.023 -9.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -0.948 -11.470 -8.599 1.00 0.00 H new TER 497 LYS A 95 HETATM 498 ZN ZN A 96 5.201 -0.616 3.622 1.00 0.00 ZN