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= -1.75 K(o=-2,f=-6.7!) USER MOD Set 1.2: A 86 ASN : amide:sc= -0.277 X(o=-2,f=-2.1) USER MOD Set 2.1: A 73 THR OG1 : rot -100:sc= 0.715 USER MOD Set 2.2: A 90 THR OG1 : rot 177:sc= 0.806 USER MOD Single : A 64 SER OG : rot 180:sc= 0.0393 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= 0.343 X(o=0.34,f=-0.068) USER MOD Single : A 70 GLN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : A 72 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.0417) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= 0.881 K(o=0.88,f=-1) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl -154:sc= -0.244 (180deg=-0.903) USER MOD Single : A 89 ASN : amide:sc= 0 X(o=0,f=0) 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+ -130:sc= 0.885 (180deg=-1.78!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -17.490 2.762 5.213 1.00 0.00 N ATOM 2 CA GLY A 63 -17.682 3.197 3.807 1.00 0.00 C ATOM 3 C GLY A 63 -16.641 4.202 3.364 1.00 0.00 C ATOM 4 O GLY A 63 -15.943 3.982 2.372 1.00 0.00 O ATOM 0 HA2 GLY A 63 -17.644 2.326 3.152 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -18.674 3.634 3.698 1.00 0.00 H new ATOM 10 N SER A 64 -16.535 5.305 4.095 1.00 0.00 N ATOM 11 CA SER A 64 -15.565 6.347 3.785 1.00 0.00 C ATOM 12 C SER A 64 -14.136 5.804 3.829 1.00 0.00 C ATOM 13 O SER A 64 -13.695 5.272 4.852 1.00 0.00 O ATOM 14 CB SER A 64 -15.726 7.508 4.767 1.00 0.00 C ATOM 15 OG SER A 64 -17.089 7.682 5.119 1.00 0.00 O ATOM 0 H SER A 64 -17.113 5.501 4.912 1.00 0.00 H new ATOM 0 HA SER A 64 -15.752 6.703 2.772 1.00 0.00 H new ATOM 0 HB2 SER A 64 -15.135 7.317 5.663 1.00 0.00 H new ATOM 0 HB3 SER A 64 -15.341 8.425 4.320 1.00 0.00 H new ATOM 0 HG SER A 64 -17.171 8.428 5.749 1.00 0.00 H new ATOM 21 N SER A 65 -13.439 5.915 2.697 1.00 0.00 N ATOM 22 CA SER A 65 -12.056 5.459 2.571 1.00 0.00 C ATOM 23 C SER A 65 -11.930 3.958 2.828 1.00 0.00 C ATOM 24 O SER A 65 -10.918 3.485 3.342 1.00 0.00 O ATOM 25 CB SER A 65 -11.149 6.241 3.524 1.00 0.00 C ATOM 26 OG SER A 65 -11.451 7.628 3.497 1.00 0.00 O ATOM 0 H SER A 65 -13.818 6.324 1.843 1.00 0.00 H new ATOM 0 HA SER A 65 -11.739 5.645 1.545 1.00 0.00 H new ATOM 0 HB2 SER A 65 -11.268 5.860 4.538 1.00 0.00 H new ATOM 0 HB3 SER A 65 -10.106 6.088 3.246 1.00 0.00 H new ATOM 0 HG SER A 65 -10.859 8.104 4.116 1.00 0.00 H new ATOM 32 N ALA A 66 -12.958 3.208 2.455 1.00 0.00 N ATOM 33 CA ALA A 66 -12.944 1.762 2.620 1.00 0.00 C ATOM 34 C ALA A 66 -12.602 1.077 1.303 1.00 0.00 C ATOM 35 O ALA A 66 -13.196 0.058 0.936 1.00 0.00 O ATOM 36 CB ALA A 66 -14.284 1.275 3.150 1.00 0.00 C ATOM 0 H ALA A 66 -13.812 3.577 2.036 1.00 0.00 H new ATOM 0 HA ALA A 66 -12.174 1.504 3.347 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -14.257 0.192 3.268 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -14.484 1.740 4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -15.073 1.544 2.447 1.00 0.00 H new ATOM 42 N ASN A 67 -11.649 1.652 0.588 1.00 0.00 N ATOM 43 CA ASN A 67 -11.222 1.121 -0.701 1.00 0.00 C ATOM 44 C ASN A 67 -9.712 1.220 -0.829 1.00 0.00 C ATOM 45 O ASN A 67 -9.157 1.233 -1.930 1.00 0.00 O ATOM 46 CB ASN A 67 -11.903 1.884 -1.838 1.00 0.00 C ATOM 47 CG ASN A 67 -12.880 1.027 -2.624 1.00 0.00 C ATOM 48 OD1 ASN A 67 -12.991 1.154 -3.843 1.00 0.00 O ATOM 49 ND2 ASN A 67 -13.608 0.161 -1.933 1.00 0.00 N ATOM 0 H ASN A 67 -11.152 2.493 0.879 1.00 0.00 H new ATOM 0 HA ASN A 67 -11.511 0.072 -0.765 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -12.432 2.744 -1.426 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -11.142 2.272 -2.515 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -14.289 -0.429 -2.411 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -13.487 0.085 -0.923 1.00 0.00 H new ATOM 56 N ASP A 68 -9.055 1.288 0.318 1.00 0.00 N ATOM 57 CA ASP A 68 -7.609 1.423 0.379 1.00 0.00 C ATOM 58 C ASP A 68 -6.934 0.063 0.300 1.00 0.00 C ATOM 59 O ASP A 68 -7.598 -0.974 0.236 1.00 0.00 O ATOM 60 CB ASP A 68 -7.179 2.138 1.673 1.00 0.00 C ATOM 61 CG ASP A 68 -7.969 1.727 2.910 1.00 0.00 C ATOM 62 OD1 ASP A 68 -8.638 0.669 2.893 1.00 0.00 O ATOM 63 OD2 ASP A 68 -7.926 2.475 3.910 1.00 0.00 O ATOM 0 H ASP A 68 -9.508 1.251 1.231 1.00 0.00 H new ATOM 0 HA ASP A 68 -7.298 2.022 -0.477 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.122 1.940 1.849 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.282 3.214 1.531 1.00 0.00 H new ATOM 68 N TRP A 69 -5.612 0.073 0.296 1.00 0.00 N ATOM 69 CA TRP A 69 -4.844 -1.150 0.258 1.00 0.00 C ATOM 70 C TRP A 69 -3.812 -1.163 1.379 1.00 0.00 C ATOM 71 O TRP A 69 -3.581 -0.144 2.034 1.00 0.00 O ATOM 72 CB TRP A 69 -4.174 -1.319 -1.108 1.00 0.00 C ATOM 73 CG TRP A 69 -3.215 -0.222 -1.469 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.515 0.986 -2.038 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.794 -0.242 -1.292 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.366 1.708 -2.226 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.296 0.979 -1.774 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.894 -1.178 -0.771 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.063 1.289 -1.751 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.451 -0.868 -0.748 1.00 0.00 C ATOM 81 CH2 TRP A 69 0.918 0.357 -1.234 1.00 0.00 C ATOM 0 H TRP A 69 -5.049 0.923 0.319 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.519 -1.992 0.409 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.641 -2.270 -1.123 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.948 -1.375 -1.874 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.508 1.320 -2.300 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.315 2.640 -2.637 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.246 -2.127 -0.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.427 2.233 -2.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.154 -1.584 -0.348 1.00 0.00 H new ATOM 0 HH2 TRP A 69 1.976 0.571 -1.200 1.00 0.00 H new ATOM 92 N GLN A 70 -3.190 -2.310 1.587 1.00 0.00 N ATOM 93 CA GLN A 70 -2.261 -2.492 2.679 1.00 0.00 C ATOM 94 C GLN A 70 -0.956 -3.073 2.151 1.00 0.00 C ATOM 95 O GLN A 70 -0.955 -3.924 1.261 1.00 0.00 O ATOM 96 CB GLN A 70 -2.892 -3.387 3.754 1.00 0.00 C ATOM 97 CG GLN A 70 -1.898 -4.166 4.594 1.00 0.00 C ATOM 98 CD GLN A 70 -2.144 -5.658 4.533 1.00 0.00 C ATOM 99 OE1 GLN A 70 -3.225 -6.134 4.885 1.00 0.00 O ATOM 100 NE2 GLN A 70 -1.156 -6.400 4.071 1.00 0.00 N ATOM 0 H GLN A 70 -3.317 -3.137 1.003 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.035 -1.530 3.140 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.497 -2.766 4.415 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -3.568 -4.091 3.270 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -0.887 -3.952 4.249 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -1.959 -3.831 5.630 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.278 -5.963 3.791 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -1.270 -7.411 3.994 1.00 0.00 H new ATOM 109 N CYS A 71 0.142 -2.587 2.699 1.00 0.00 N ATOM 110 CA CYS A 71 1.475 -2.935 2.241 1.00 0.00 C ATOM 111 C CYS A 71 1.788 -4.407 2.461 1.00 0.00 C ATOM 112 O CYS A 71 1.227 -5.055 3.348 1.00 0.00 O ATOM 113 CB CYS A 71 2.465 -2.071 2.997 1.00 0.00 C ATOM 114 SG CYS A 71 4.207 -2.206 2.476 1.00 0.00 S ATOM 0 H CYS A 71 0.134 -1.933 3.482 1.00 0.00 H new ATOM 0 HA CYS A 71 1.541 -2.758 1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.157 -1.030 2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.403 -2.323 4.056 1.00 0.00 H new ATOM 119 N LYS A 72 2.689 -4.922 1.648 1.00 0.00 N ATOM 120 CA LYS A 72 3.131 -6.295 1.774 1.00 0.00 C ATOM 121 C LYS A 72 4.490 -6.358 2.464 1.00 0.00 C ATOM 122 O LYS A 72 4.969 -7.435 2.812 1.00 0.00 O ATOM 123 CB LYS A 72 3.182 -6.964 0.400 1.00 0.00 C ATOM 124 CG LYS A 72 4.257 -6.411 -0.523 1.00 0.00 C ATOM 125 CD LYS A 72 4.182 -7.050 -1.899 1.00 0.00 C ATOM 126 CE LYS A 72 5.198 -8.169 -2.050 1.00 0.00 C ATOM 127 NZ LYS A 72 4.646 -9.485 -1.640 1.00 0.00 N ATOM 0 H LYS A 72 3.132 -4.405 0.888 1.00 0.00 H new ATOM 0 HA LYS A 72 2.415 -6.838 2.391 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.349 -8.033 0.535 1.00 0.00 H new ATOM 0 HB3 LYS A 72 2.211 -6.851 -0.083 1.00 0.00 H new ATOM 0 HG2 LYS A 72 4.141 -5.331 -0.614 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.240 -6.591 -0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 72 3.179 -7.443 -2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 72 4.357 -6.293 -2.663 1.00 0.00 H new ATOM 0 HE2 LYS A 72 5.527 -8.222 -3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 72 6.078 -7.942 -1.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 5.311 -9.954 -0.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 3.735 -9.344 -1.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 4.504 -10.079 -2.482 1.00 0.00 H new ATOM 141 N THR A 73 5.108 -5.200 2.658 1.00 0.00 N ATOM 142 CA THR A 73 6.409 -5.139 3.299 1.00 0.00 C ATOM 143 C THR A 73 6.281 -4.799 4.787 1.00 0.00 C ATOM 144 O THR A 73 6.836 -5.498 5.634 1.00 0.00 O ATOM 145 CB THR A 73 7.323 -4.120 2.595 1.00 0.00 C ATOM 146 OG1 THR A 73 7.154 -4.226 1.173 1.00 0.00 O ATOM 147 CG2 THR A 73 8.782 -4.358 2.948 1.00 0.00 C ATOM 0 H THR A 73 4.728 -4.295 2.381 1.00 0.00 H new ATOM 0 HA THR A 73 6.862 -6.127 3.214 1.00 0.00 H new ATOM 0 HB THR A 73 7.045 -3.121 2.932 1.00 0.00 H new ATOM 0 HG1 THR A 73 7.890 -4.751 0.794 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.405 -3.624 2.437 1.00 0.00 H new ATOM 0 HG22 THR A 73 8.916 -4.260 4.025 1.00 0.00 H new ATOM 0 HG23 THR A 73 9.073 -5.361 2.636 1.00 0.00 H new ATOM 155 N CYS A 74 5.538 -3.744 5.109 1.00 0.00 N ATOM 156 CA CYS A 74 5.324 -3.381 6.506 1.00 0.00 C ATOM 157 C CYS A 74 3.933 -3.801 6.959 1.00 0.00 C ATOM 158 O CYS A 74 3.656 -3.882 8.159 1.00 0.00 O ATOM 159 CB CYS A 74 5.525 -1.876 6.726 1.00 0.00 C ATOM 160 SG CYS A 74 4.400 -0.806 5.773 1.00 0.00 S ATOM 0 H CYS A 74 5.080 -3.133 4.433 1.00 0.00 H new ATOM 0 HA CYS A 74 6.063 -3.911 7.106 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.399 -1.658 7.787 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.553 -1.620 6.468 1.00 0.00 H new ATOM 165 N SER A 75 3.071 -4.071 5.979 1.00 0.00 N ATOM 166 CA SER A 75 1.688 -4.476 6.217 1.00 0.00 C ATOM 167 C SER A 75 0.880 -3.347 6.852 1.00 0.00 C ATOM 168 O SER A 75 -0.145 -3.582 7.489 1.00 0.00 O ATOM 169 CB SER A 75 1.623 -5.742 7.081 1.00 0.00 C ATOM 170 OG SER A 75 2.627 -6.669 6.697 1.00 0.00 O ATOM 0 H SER A 75 3.316 -4.014 4.990 1.00 0.00 H new ATOM 0 HA SER A 75 1.243 -4.703 5.248 1.00 0.00 H new ATOM 0 HB2 SER A 75 1.749 -5.478 8.131 1.00 0.00 H new ATOM 0 HB3 SER A 75 0.640 -6.203 6.984 1.00 0.00 H new ATOM 0 HG SER A 75 2.568 -7.468 7.262 1.00 0.00 H new ATOM 176 N ASN A 76 1.348 -2.119 6.670 1.00 0.00 N ATOM 177 CA ASN A 76 0.601 -0.956 7.116 1.00 0.00 C ATOM 178 C ASN A 76 -0.354 -0.523 6.012 1.00 0.00 C ATOM 179 O ASN A 76 -0.083 -0.736 4.829 1.00 0.00 O ATOM 180 CB ASN A 76 1.555 0.185 7.527 1.00 0.00 C ATOM 181 CG ASN A 76 1.549 1.373 6.572 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.712 2.269 6.671 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.500 1.394 5.657 1.00 0.00 N ATOM 0 H ASN A 76 2.237 -1.906 6.219 1.00 0.00 H new ATOM 0 HA ASN A 76 0.018 -1.214 8.000 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.282 0.532 8.524 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.569 -0.209 7.594 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.559 2.172 5.000 1.00 0.00 H new ATOM 0 HD22 ASN A 76 3.176 0.632 5.607 1.00 0.00 H new ATOM 190 N VAL A 77 -1.483 0.046 6.394 1.00 0.00 N ATOM 191 CA VAL A 77 -2.472 0.473 5.424 1.00 0.00 C ATOM 192 C VAL A 77 -2.094 1.838 4.859 1.00 0.00 C ATOM 193 O VAL A 77 -2.024 2.831 5.589 1.00 0.00 O ATOM 194 CB VAL A 77 -3.889 0.520 6.038 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.896 1.082 5.046 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.314 -0.868 6.499 1.00 0.00 C ATOM 0 H VAL A 77 -1.736 0.222 7.366 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.487 -0.259 4.617 1.00 0.00 H new ATOM 0 HB VAL A 77 -3.861 1.183 6.903 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.885 1.104 5.504 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -4.604 2.094 4.765 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -4.922 0.452 4.157 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.314 -0.818 6.929 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.319 -1.549 5.648 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -3.614 -1.232 7.251 1.00 0.00 H new ATOM 206 N ASN A 78 -1.840 1.870 3.559 1.00 0.00 N ATOM 207 CA ASN A 78 -1.394 3.082 2.884 1.00 0.00 C ATOM 208 C ASN A 78 -2.583 3.999 2.601 1.00 0.00 C ATOM 209 O ASN A 78 -3.581 3.980 3.324 1.00 0.00 O ATOM 210 CB ASN A 78 -0.684 2.714 1.575 1.00 0.00 C ATOM 211 CG ASN A 78 0.828 2.835 1.663 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.398 3.863 1.302 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.490 1.783 2.130 1.00 0.00 N ATOM 0 H ASN A 78 -1.936 1.062 2.944 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.695 3.612 3.531 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.945 1.692 1.302 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -1.048 3.360 0.777 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.507 1.810 2.199 1.00 0.00 H new ATOM 0 HD22 ASN A 78 0.981 0.948 2.420 1.00 0.00 H new ATOM 220 N TRP A 79 -2.483 4.799 1.547 1.00 0.00 N ATOM 221 CA TRP A 79 -3.583 5.646 1.140 1.00 0.00 C ATOM 222 C TRP A 79 -4.631 4.795 0.452 1.00 0.00 C ATOM 223 O TRP A 79 -4.379 3.630 0.133 1.00 0.00 O ATOM 224 CB TRP A 79 -3.091 6.729 0.185 1.00 0.00 C ATOM 225 CG TRP A 79 -3.711 8.072 0.411 1.00 0.00 C ATOM 226 CD1 TRP A 79 -4.141 8.591 1.597 1.00 0.00 C ATOM 227 CD2 TRP A 79 -3.964 9.071 -0.583 1.00 0.00 C ATOM 228 NE1 TRP A 79 -4.646 9.853 1.401 1.00 0.00 N ATOM 229 CE2 TRP A 79 -4.547 10.171 0.071 1.00 0.00 C ATOM 230 CE3 TRP A 79 -3.752 9.144 -1.963 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -4.918 11.329 -0.605 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -4.123 10.294 -2.634 1.00 0.00 C ATOM 233 CH2 TRP A 79 -4.700 11.374 -1.955 1.00 0.00 C ATOM 0 H TRP A 79 -1.650 4.875 0.963 1.00 0.00 H new ATOM 0 HA TRP A 79 -4.013 6.127 2.019 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.009 6.819 0.282 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -3.294 6.415 -0.839 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -4.092 8.084 2.549 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -5.032 10.456 2.127 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -3.306 8.317 -2.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -5.362 12.163 -0.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -3.965 10.361 -3.700 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -4.978 12.259 -2.507 1.00 0.00 H new ATOM 244 N ALA A 80 -5.787 5.380 0.194 1.00 0.00 N ATOM 245 CA ALA A 80 -6.866 4.670 -0.475 1.00 0.00 C ATOM 246 C ALA A 80 -6.471 4.264 -1.891 1.00 0.00 C ATOM 247 O ALA A 80 -7.146 3.456 -2.528 1.00 0.00 O ATOM 248 CB ALA A 80 -8.126 5.526 -0.505 1.00 0.00 C ATOM 0 H ALA A 80 -6.004 6.346 0.437 1.00 0.00 H new ATOM 0 HA ALA A 80 -7.068 3.761 0.091 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.924 4.981 -1.009 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.433 5.758 0.515 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -7.924 6.452 -1.043 1.00 0.00 H new ATOM 254 N ARG A 81 -5.360 4.805 -2.380 1.00 0.00 N ATOM 255 CA ARG A 81 -4.977 4.592 -3.764 1.00 0.00 C ATOM 256 C ARG A 81 -3.497 4.885 -4.019 1.00 0.00 C ATOM 257 O ARG A 81 -3.129 5.294 -5.120 1.00 0.00 O ATOM 258 CB ARG A 81 -5.811 5.516 -4.642 1.00 0.00 C ATOM 259 CG ARG A 81 -5.633 6.974 -4.252 1.00 0.00 C ATOM 260 CD ARG A 81 -6.736 7.849 -4.815 1.00 0.00 C ATOM 261 NE ARG A 81 -6.446 8.244 -6.192 1.00 0.00 N ATOM 262 CZ ARG A 81 -7.369 8.396 -7.140 1.00 0.00 C ATOM 263 NH1 ARG A 81 -8.657 8.261 -6.841 1.00 0.00 N ATOM 264 NH2 ARG A 81 -7.001 8.698 -8.379 1.00 0.00 N ATOM 0 H ARG A 81 -4.718 5.387 -1.843 1.00 0.00 H new ATOM 0 HA ARG A 81 -5.150 3.542 -3.998 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.526 5.381 -5.686 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.863 5.243 -4.561 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -5.620 7.060 -3.165 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -4.668 7.331 -4.611 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -7.684 7.312 -4.780 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -6.851 8.738 -4.195 1.00 0.00 H new ATOM 0 HE ARG A 81 -5.472 8.415 -6.444 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -8.938 8.041 -5.886 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -9.364 8.377 -7.567 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -6.013 8.813 -8.604 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -7.706 8.815 -9.106 1.00 0.00 H new ATOM 278 N ARG A 82 -2.644 4.684 -3.026 1.00 0.00 N ATOM 279 CA ARG A 82 -1.220 4.960 -3.214 1.00 0.00 C ATOM 280 C ARG A 82 -0.613 3.986 -4.224 1.00 0.00 C ATOM 281 O ARG A 82 -1.058 2.846 -4.339 1.00 0.00 O ATOM 282 CB ARG A 82 -0.473 4.879 -1.884 1.00 0.00 C ATOM 283 CG ARG A 82 -0.187 6.243 -1.275 1.00 0.00 C ATOM 284 CD ARG A 82 1.239 6.350 -0.780 1.00 0.00 C ATOM 285 NE ARG A 82 1.824 7.647 -1.096 1.00 0.00 N ATOM 286 CZ ARG A 82 3.107 7.827 -1.405 1.00 0.00 C ATOM 287 NH1 ARG A 82 3.936 6.789 -1.454 1.00 0.00 N ATOM 288 NH2 ARG A 82 3.560 9.044 -1.676 1.00 0.00 N ATOM 0 H ARG A 82 -2.900 4.339 -2.101 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.119 5.973 -3.604 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -1.060 4.290 -1.180 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.468 4.351 -2.035 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.373 7.019 -2.018 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.873 6.423 -0.448 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.262 6.193 0.298 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.841 5.560 -1.230 1.00 0.00 H new ATOM 0 HE ARG A 82 1.215 8.465 -1.080 1.00 0.00 H new ATOM 0 HH11 ARG A 82 3.590 5.850 -1.255 1.00 0.00 H new ATOM 0 HH12 ARG A 82 4.918 6.931 -1.691 1.00 0.00 H new ATOM 0 HH21 ARG A 82 2.926 9.842 -1.648 1.00 0.00 H new ATOM 0 HH22 ARG A 82 4.543 9.181 -1.913 1.00 0.00 H new ATOM 302 N SER A 83 0.380 4.444 -4.966 1.00 0.00 N ATOM 303 CA SER A 83 1.045 3.604 -5.952 1.00 0.00 C ATOM 304 C SER A 83 2.214 2.855 -5.314 1.00 0.00 C ATOM 305 O SER A 83 2.660 1.823 -5.821 1.00 0.00 O ATOM 306 CB SER A 83 1.535 4.460 -7.122 1.00 0.00 C ATOM 307 OG SER A 83 0.777 5.659 -7.229 1.00 0.00 O ATOM 0 H SER A 83 0.746 5.394 -4.906 1.00 0.00 H new ATOM 0 HA SER A 83 0.331 2.870 -6.327 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.589 4.703 -6.983 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.458 3.893 -8.050 1.00 0.00 H new ATOM 0 HG SER A 83 1.110 6.190 -7.982 1.00 0.00 H new ATOM 313 N GLU A 84 2.696 3.386 -4.198 1.00 0.00 N ATOM 314 CA GLU A 84 3.792 2.783 -3.457 1.00 0.00 C ATOM 315 C GLU A 84 3.667 3.118 -1.973 1.00 0.00 C ATOM 316 O GLU A 84 3.045 4.120 -1.611 1.00 0.00 O ATOM 317 CB GLU A 84 5.142 3.271 -4.002 1.00 0.00 C ATOM 318 CG GLU A 84 5.359 4.772 -3.868 1.00 0.00 C ATOM 319 CD GLU A 84 4.767 5.562 -5.020 1.00 0.00 C ATOM 320 OE1 GLU A 84 5.348 5.542 -6.127 1.00 0.00 O ATOM 321 OE2 GLU A 84 3.717 6.209 -4.824 1.00 0.00 O ATOM 0 H GLU A 84 2.338 4.246 -3.783 1.00 0.00 H new ATOM 0 HA GLU A 84 3.743 1.701 -3.579 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.943 2.750 -3.478 1.00 0.00 H new ATOM 0 HB3 GLU A 84 5.218 2.996 -5.054 1.00 0.00 H new ATOM 0 HG2 GLU A 84 4.916 5.116 -2.933 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.428 4.975 -3.807 1.00 0.00 H new ATOM 328 N CYS A 85 4.234 2.271 -1.126 1.00 0.00 N ATOM 329 CA CYS A 85 4.220 2.489 0.309 1.00 0.00 C ATOM 330 C CYS A 85 4.990 3.753 0.663 1.00 0.00 C ATOM 331 O CYS A 85 5.996 4.079 0.035 1.00 0.00 O ATOM 332 CB CYS A 85 4.830 1.282 1.036 1.00 0.00 C ATOM 333 SG CYS A 85 4.873 1.436 2.855 1.00 0.00 S ATOM 0 H CYS A 85 4.714 1.418 -1.414 1.00 0.00 H new ATOM 0 HA CYS A 85 3.185 2.609 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.261 0.390 0.773 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.846 1.131 0.673 1.00 0.00 H new ATOM 338 N ASN A 86 4.513 4.461 1.672 1.00 0.00 N ATOM 339 CA ASN A 86 5.207 5.643 2.161 1.00 0.00 C ATOM 340 C ASN A 86 6.298 5.243 3.146 1.00 0.00 C ATOM 341 O ASN A 86 7.196 6.030 3.443 1.00 0.00 O ATOM 342 CB ASN A 86 4.237 6.620 2.838 1.00 0.00 C ATOM 343 CG ASN A 86 3.263 5.941 3.790 1.00 0.00 C ATOM 344 OD1 ASN A 86 2.121 5.673 3.429 1.00 0.00 O ATOM 345 ND2 ASN A 86 3.696 5.677 5.013 1.00 0.00 N ATOM 0 H ASN A 86 3.650 4.240 2.169 1.00 0.00 H new ATOM 0 HA ASN A 86 5.656 6.143 1.303 1.00 0.00 H new ATOM 0 HB2 ASN A 86 4.810 7.367 3.388 1.00 0.00 H new ATOM 0 HB3 ASN A 86 3.673 7.151 2.071 1.00 0.00 H new ATOM 0 HD21 ASN A 86 3.073 5.237 5.690 1.00 0.00 H new ATOM 0 HD22 ASN A 86 4.652 5.914 5.278 1.00 0.00 H new ATOM 352 N MET A 87 6.215 4.011 3.640 1.00 0.00 N ATOM 353 CA MET A 87 7.139 3.528 4.656 1.00 0.00 C ATOM 354 C MET A 87 8.240 2.680 4.033 1.00 0.00 C ATOM 355 O MET A 87 9.412 2.809 4.388 1.00 0.00 O ATOM 356 CB MET A 87 6.388 2.711 5.709 1.00 0.00 C ATOM 357 CG MET A 87 7.001 2.783 7.097 1.00 0.00 C ATOM 358 SD MET A 87 5.842 2.291 8.391 1.00 0.00 S ATOM 359 CE MET A 87 4.611 3.589 8.267 1.00 0.00 C ATOM 0 H MET A 87 5.514 3.329 3.351 1.00 0.00 H new ATOM 0 HA MET A 87 7.598 4.394 5.133 1.00 0.00 H new ATOM 0 HB2 MET A 87 5.357 3.062 5.759 1.00 0.00 H new ATOM 0 HB3 MET A 87 6.355 1.669 5.391 1.00 0.00 H new ATOM 0 HG2 MET A 87 7.880 2.139 7.137 1.00 0.00 H new ATOM 0 HG3 MET A 87 7.343 3.800 7.287 1.00 0.00 H new ATOM 0 HE1 MET A 87 4.112 3.710 9.228 1.00 0.00 H new ATOM 0 HE2 MET A 87 5.096 4.525 7.989 1.00 0.00 H new ATOM 0 HE3 MET A 87 3.876 3.322 7.508 1.00 0.00 H new ATOM 369 N CYS A 88 7.863 1.814 3.100 1.00 0.00 N ATOM 370 CA CYS A 88 8.827 0.934 2.453 1.00 0.00 C ATOM 371 C CYS A 88 9.211 1.439 1.070 1.00 0.00 C ATOM 372 O CYS A 88 10.256 1.059 0.537 1.00 0.00 O ATOM 373 CB CYS A 88 8.256 -0.472 2.332 1.00 0.00 C ATOM 374 SG CYS A 88 7.485 -1.087 3.855 1.00 0.00 S ATOM 0 H CYS A 88 6.902 1.703 2.776 1.00 0.00 H new ATOM 0 HA CYS A 88 9.722 0.920 3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.517 -0.485 1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 88 9.055 -1.154 2.040 1.00 0.00 H new ATOM 379 N ASN A 89 8.357 2.285 0.499 1.00 0.00 N ATOM 380 CA ASN A 89 8.510 2.754 -0.880 1.00 0.00 C ATOM 381 C ASN A 89 8.274 1.598 -1.848 1.00 0.00 C ATOM 382 O ASN A 89 8.643 1.653 -3.020 1.00 0.00 O ATOM 383 CB ASN A 89 9.891 3.386 -1.110 1.00 0.00 C ATOM 384 CG ASN A 89 9.847 4.901 -1.073 1.00 0.00 C ATOM 385 OD1 ASN A 89 9.535 5.550 -2.070 1.00 0.00 O ATOM 386 ND2 ASN A 89 10.164 5.476 0.078 1.00 0.00 N ATOM 0 H ASN A 89 7.540 2.665 0.977 1.00 0.00 H new ATOM 0 HA ASN A 89 7.766 3.529 -1.063 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.583 3.027 -0.349 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.281 3.060 -2.074 1.00 0.00 H new ATOM 0 HD21 ASN A 89 10.155 6.493 0.160 1.00 0.00 H new ATOM 0 HD22 ASN A 89 10.417 4.902 0.882 1.00 0.00 H new ATOM 393 N THR A 90 7.645 0.551 -1.330 1.00 0.00 N ATOM 394 CA THR A 90 7.309 -0.622 -2.114 1.00 0.00 C ATOM 395 C THR A 90 6.069 -0.353 -2.955 1.00 0.00 C ATOM 396 O THR A 90 5.054 0.095 -2.429 1.00 0.00 O ATOM 397 CB THR A 90 7.049 -1.830 -1.189 1.00 0.00 C ATOM 398 OG1 THR A 90 8.227 -2.119 -0.424 1.00 0.00 O ATOM 399 CG2 THR A 90 6.643 -3.062 -1.986 1.00 0.00 C ATOM 0 H THR A 90 7.355 0.495 -0.354 1.00 0.00 H new ATOM 0 HA THR A 90 8.149 -0.849 -2.771 1.00 0.00 H new ATOM 0 HB THR A 90 6.228 -1.571 -0.520 1.00 0.00 H new ATOM 0 HG1 THR A 90 8.043 -2.857 0.194 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.467 -3.895 -1.305 1.00 0.00 H new ATOM 0 HG22 THR A 90 5.730 -2.850 -2.543 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.440 -3.324 -2.682 1.00 0.00 H new ATOM 407 N PRO A 91 6.137 -0.598 -4.274 1.00 0.00 N ATOM 408 CA PRO A 91 4.979 -0.462 -5.160 1.00 0.00 C ATOM 409 C PRO A 91 3.799 -1.294 -4.666 1.00 0.00 C ATOM 410 O PRO A 91 3.998 -2.300 -3.979 1.00 0.00 O ATOM 411 CB PRO A 91 5.479 -0.981 -6.517 1.00 0.00 C ATOM 412 CG PRO A 91 6.766 -1.680 -6.227 1.00 0.00 C ATOM 413 CD PRO A 91 7.336 -1.020 -5.005 1.00 0.00 C ATOM 0 HA PRO A 91 4.618 0.565 -5.208 1.00 0.00 H new ATOM 0 HB2 PRO A 91 4.756 -1.661 -6.968 1.00 0.00 H new ATOM 0 HB3 PRO A 91 5.627 -0.161 -7.220 1.00 0.00 H new ATOM 0 HG2 PRO A 91 6.601 -2.743 -6.054 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.452 -1.597 -7.070 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.945 -1.709 -4.420 1.00 0.00 H new ATOM 0 HD3 PRO A 91 7.972 -0.173 -5.262 1.00 0.00 H new ATOM 421 N LYS A 92 2.589 -0.857 -5.031 1.00 0.00 N ATOM 422 CA LYS A 92 1.330 -1.466 -4.582 1.00 0.00 C ATOM 423 C LYS A 92 1.431 -2.978 -4.421 1.00 0.00 C ATOM 424 O LYS A 92 1.076 -3.522 -3.378 1.00 0.00 O ATOM 425 CB LYS A 92 0.206 -1.125 -5.561 1.00 0.00 C ATOM 426 CG LYS A 92 -1.168 -1.082 -4.913 1.00 0.00 C ATOM 427 CD LYS A 92 -2.136 -0.217 -5.707 1.00 0.00 C ATOM 428 CE LYS A 92 -3.574 -0.443 -5.264 1.00 0.00 C ATOM 429 NZ LYS A 92 -4.491 0.603 -5.791 1.00 0.00 N ATOM 0 H LYS A 92 2.454 -0.061 -5.654 1.00 0.00 H new ATOM 0 HA LYS A 92 1.110 -1.051 -3.598 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.414 -0.158 -6.018 1.00 0.00 H new ATOM 0 HB3 LYS A 92 0.198 -1.862 -6.364 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.565 -2.094 -4.833 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.080 -0.693 -3.898 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.875 0.834 -5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.041 -0.443 -6.769 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -3.908 -1.423 -5.604 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.621 -0.451 -4.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.460 0.411 -5.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.188 1.536 -5.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.467 0.594 -6.831 1.00 0.00 H new ATOM 443 N TYR A 93 1.910 -3.653 -5.453 1.00 0.00 N ATOM 444 CA TYR A 93 2.138 -5.084 -5.372 1.00 0.00 C ATOM 445 C TYR A 93 3.433 -5.441 -6.079 1.00 0.00 C ATOM 446 O TYR A 93 3.431 -5.865 -7.236 1.00 0.00 O ATOM 447 CB TYR A 93 0.951 -5.859 -5.948 1.00 0.00 C ATOM 448 CG TYR A 93 -0.165 -6.027 -4.941 1.00 0.00 C ATOM 449 CD1 TYR A 93 0.066 -6.681 -3.739 1.00 0.00 C ATOM 450 CD2 TYR A 93 -1.430 -5.508 -5.177 1.00 0.00 C ATOM 451 CE1 TYR A 93 -0.936 -6.817 -2.798 1.00 0.00 C ATOM 452 CE2 TYR A 93 -2.439 -5.642 -4.242 1.00 0.00 C ATOM 453 CZ TYR A 93 -2.186 -6.297 -3.054 1.00 0.00 C ATOM 454 OH TYR A 93 -3.185 -6.421 -2.114 1.00 0.00 O ATOM 0 H TYR A 93 2.147 -3.234 -6.352 1.00 0.00 H new ATOM 0 HA TYR A 93 2.231 -5.369 -4.324 1.00 0.00 H new ATOM 0 HB2 TYR A 93 0.570 -5.337 -6.826 1.00 0.00 H new ATOM 0 HB3 TYR A 93 1.288 -6.841 -6.282 1.00 0.00 H new ATOM 0 HD1 TYR A 93 1.045 -7.090 -3.536 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -1.629 -4.992 -6.105 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -0.741 -7.328 -1.867 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -3.420 -5.236 -4.440 1.00 0.00 H new ATOM 0 HH TYR A 93 -4.004 -6.000 -2.449 1.00 0.00 H new ATOM 464 N ALA A 94 4.537 -5.225 -5.369 1.00 0.00 N ATOM 465 CA ALA A 94 5.871 -5.477 -5.900 1.00 0.00 C ATOM 466 C ALA A 94 6.033 -6.923 -6.350 1.00 0.00 C ATOM 467 O ALA A 94 5.722 -7.860 -5.610 1.00 0.00 O ATOM 468 CB ALA A 94 6.928 -5.133 -4.860 1.00 0.00 C ATOM 0 H ALA A 94 4.531 -4.871 -4.412 1.00 0.00 H new ATOM 0 HA ALA A 94 6.004 -4.838 -6.773 1.00 0.00 H new ATOM 0 HB1 ALA A 94 7.919 -5.326 -5.271 1.00 0.00 H new ATOM 0 HB2 ALA A 94 6.845 -4.080 -4.592 1.00 0.00 H new ATOM 0 HB3 ALA A 94 6.778 -5.746 -3.972 1.00 0.00 H new ATOM 474 N LYS A 95 6.533 -7.092 -7.558 1.00 0.00 N ATOM 475 CA LYS A 95 6.755 -8.409 -8.124 1.00 0.00 C ATOM 476 C LYS A 95 7.961 -8.365 -9.046 1.00 0.00 C ATOM 477 O LYS A 95 8.178 -9.335 -9.802 1.00 0.00 O ATOM 478 CB LYS A 95 5.515 -8.884 -8.892 1.00 0.00 C ATOM 479 CG LYS A 95 4.983 -7.868 -9.890 1.00 0.00 C ATOM 480 CD LYS A 95 5.113 -8.370 -11.317 1.00 0.00 C ATOM 481 CE LYS A 95 6.089 -7.524 -12.118 1.00 0.00 C ATOM 482 NZ LYS A 95 7.456 -8.102 -12.115 1.00 0.00 N ATOM 483 OXT LYS A 95 8.672 -7.342 -9.036 1.00 0.00 O ATOM 0 H LYS A 95 6.796 -6.323 -8.174 1.00 0.00 H new ATOM 0 HA LYS A 95 6.943 -9.116 -7.316 1.00 0.00 H new ATOM 0 HB2 LYS A 95 5.758 -9.806 -9.421 1.00 0.00 H new ATOM 0 HB3 LYS A 95 4.727 -9.124 -8.178 1.00 0.00 H new ATOM 0 HG2 LYS A 95 3.936 -7.655 -9.672 1.00 0.00 H new ATOM 0 HG3 LYS A 95 5.528 -6.930 -9.782 1.00 0.00 H new ATOM 0 HD2 LYS A 95 5.449 -9.407 -11.310 1.00 0.00 H new ATOM 0 HD3 LYS A 95 4.136 -8.355 -11.800 1.00 0.00 H new ATOM 0 HE2 LYS A 95 5.735 -7.436 -13.145 1.00 0.00 H new ATOM 0 HE3 LYS A 95 6.120 -6.516 -11.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 8.143 -7.366 -11.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 7.503 -8.879 -11.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 7.681 -8.467 -13.063 1.00 0.00 H new TER 497 LYS A 95 HETATM 498 ZN ZN A 96 5.259 -0.659 3.713 1.00 0.00 ZN