USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 193 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 71 CYS SG : rot 100:sc= 2.59 USER MOD Set 1.2: A 73 THR OG1 : rot 76:sc= 0.627 USER MOD Set 1.3: A 74 CYS SG : rot -48:sc= 1.65 USER MOD Set 1.4: A 76 ASN : amide:sc= 1.08 K(o=5.6,f=3.1) USER MOD Set 1.5: A 78 ASN : amide:sc= 1.31 K(o=5.6,f=0.66!) USER MOD Set 1.6: A 85 CYS SG : rot -169:sc= 2.56 USER MOD Set 1.7: A 88 CYS SG : rot 133:sc= -4.24! USER MOD Set 1.8: A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0.0847 X(o=0.085,f=-0.093) USER MOD Single : A 72 LYS NZ :NH3+ -163:sc= -0.755! (180deg=-1.86!) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 64:sc= 1.37 USER MOD Single : A 86 ASN : amide:sc=-0.00345 K(o=-0.0035,f=-1.5) USER MOD Single : A 87 MET CE :methyl 180:sc= 0 (180deg=0) 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 ----------------------------------------------------------------- ATOM 56 N ASP A 68 -8.842 1.132 -0.844 1.00 0.00 N ATOM 57 CA ASP A 68 -7.757 1.088 0.128 1.00 0.00 C ATOM 58 C ASP A 68 -7.007 -0.233 0.052 1.00 0.00 C ATOM 59 O ASP A 68 -7.608 -1.295 -0.132 1.00 0.00 O ATOM 60 CB ASP A 68 -8.293 1.280 1.557 1.00 0.00 C ATOM 61 CG ASP A 68 -9.491 2.211 1.641 1.00 0.00 C ATOM 62 OD1 ASP A 68 -10.532 1.923 1.013 1.00 0.00 O ATOM 63 OD2 ASP A 68 -9.403 3.241 2.344 1.00 0.00 O ATOM 0 HA ASP A 68 -7.073 1.902 -0.114 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -8.570 0.308 1.965 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.494 1.673 2.185 1.00 0.00 H new ATOM 68 N TRP A 69 -5.695 -0.163 0.200 1.00 0.00 N ATOM 69 CA TRP A 69 -4.861 -1.344 0.184 1.00 0.00 C ATOM 70 C TRP A 69 -3.889 -1.323 1.359 1.00 0.00 C ATOM 71 O TRP A 69 -3.749 -0.307 2.045 1.00 0.00 O ATOM 72 CB TRP A 69 -4.104 -1.431 -1.141 1.00 0.00 C ATOM 73 CG TRP A 69 -3.136 -0.304 -1.366 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.428 0.964 -1.785 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.713 -0.354 -1.197 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.278 1.702 -1.877 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.210 0.916 -1.524 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.816 -1.350 -0.801 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.151 1.217 -1.465 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.531 -1.052 -0.744 1.00 0.00 C ATOM 81 CH2 TRP A 69 1.003 0.222 -1.074 1.00 0.00 C ATOM 0 H TRP A 69 -5.184 0.710 0.334 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.494 -2.226 0.281 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.561 -2.375 -1.176 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.824 -1.447 -1.959 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.419 1.330 -2.010 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.224 2.680 -2.162 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.171 -2.337 -0.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.518 2.200 -1.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.231 -1.816 -0.440 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.062 0.424 -1.019 1.00 0.00 H new ATOM 92 N GLN A 70 -3.210 -2.436 1.575 1.00 0.00 N ATOM 93 CA GLN A 70 -2.291 -2.577 2.686 1.00 0.00 C ATOM 94 C GLN A 70 -0.962 -3.126 2.189 1.00 0.00 C ATOM 95 O GLN A 70 -0.928 -4.126 1.468 1.00 0.00 O ATOM 96 CB GLN A 70 -2.886 -3.502 3.749 1.00 0.00 C ATOM 97 CG GLN A 70 -2.144 -3.469 5.074 1.00 0.00 C ATOM 98 CD GLN A 70 -1.871 -4.856 5.616 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.551 -5.326 6.523 1.00 0.00 O ATOM 100 NE2 GLN A 70 -0.864 -5.515 5.074 1.00 0.00 N ATOM 0 H GLN A 70 -3.281 -3.265 0.985 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.122 -1.598 3.135 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.926 -3.224 3.919 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.887 -4.524 3.369 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -1.200 -2.939 4.946 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.729 -2.906 5.801 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.322 -5.090 4.321 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.627 -6.449 5.408 1.00 0.00 H new ATOM 109 N CYS A 71 0.120 -2.472 2.582 1.00 0.00 N ATOM 110 CA CYS A 71 1.444 -2.821 2.121 1.00 0.00 C ATOM 111 C CYS A 71 1.866 -4.154 2.706 1.00 0.00 C ATOM 112 O CYS A 71 1.466 -4.525 3.810 1.00 0.00 O ATOM 113 CB CYS A 71 2.414 -1.703 2.502 1.00 0.00 C ATOM 114 SG CYS A 71 4.193 -2.118 2.466 1.00 0.00 S ATOM 0 H CYS A 71 0.099 -1.685 3.230 1.00 0.00 H new ATOM 0 HA CYS A 71 1.448 -2.927 1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.246 -0.862 1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.164 -1.362 3.507 1.00 0.00 H new ATOM 0 HG CYS A 71 4.720 -1.676 1.363 1.00 0.00 H new ATOM 119 N LYS A 72 2.672 -4.865 1.954 1.00 0.00 N ATOM 120 CA LYS A 72 3.045 -6.217 2.300 1.00 0.00 C ATOM 121 C LYS A 72 4.403 -6.248 2.987 1.00 0.00 C ATOM 122 O LYS A 72 4.866 -7.301 3.431 1.00 0.00 O ATOM 123 CB LYS A 72 3.065 -7.061 1.034 1.00 0.00 C ATOM 124 CG LYS A 72 1.678 -7.465 0.560 1.00 0.00 C ATOM 125 CD LYS A 72 1.738 -8.595 -0.455 1.00 0.00 C ATOM 126 CE LYS A 72 0.484 -9.459 -0.409 1.00 0.00 C ATOM 127 NZ LYS A 72 -0.113 -9.515 0.953 1.00 0.00 N ATOM 0 H LYS A 72 3.087 -4.524 1.087 1.00 0.00 H new ATOM 0 HA LYS A 72 2.315 -6.624 3.000 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.564 -6.504 0.242 1.00 0.00 H new ATOM 0 HB3 LYS A 72 3.656 -7.959 1.213 1.00 0.00 H new ATOM 0 HG2 LYS A 72 1.077 -7.775 1.415 1.00 0.00 H new ATOM 0 HG3 LYS A 72 1.180 -6.603 0.116 1.00 0.00 H new ATOM 0 HD2 LYS A 72 1.858 -8.180 -1.456 1.00 0.00 H new ATOM 0 HD3 LYS A 72 2.614 -9.214 -0.260 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -0.252 -9.065 -1.110 1.00 0.00 H new ATOM 0 HE3 LYS A 72 0.729 -10.469 -0.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -0.772 -10.318 1.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 0.642 -9.635 1.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -0.627 -8.631 1.143 1.00 0.00 H new ATOM 141 N THR A 73 5.035 -5.090 3.085 1.00 0.00 N ATOM 142 CA THR A 73 6.346 -4.993 3.701 1.00 0.00 C ATOM 143 C THR A 73 6.235 -4.581 5.167 1.00 0.00 C ATOM 144 O THR A 73 6.772 -5.251 6.048 1.00 0.00 O ATOM 145 CB THR A 73 7.237 -3.999 2.943 1.00 0.00 C ATOM 146 OG1 THR A 73 6.808 -3.917 1.574 1.00 0.00 O ATOM 147 CG2 THR A 73 8.697 -4.424 2.999 1.00 0.00 C ATOM 0 H THR A 73 4.660 -4.204 2.745 1.00 0.00 H new ATOM 0 HA THR A 73 6.805 -5.980 3.652 1.00 0.00 H new ATOM 0 HB THR A 73 7.147 -3.022 3.417 1.00 0.00 H new ATOM 0 HG1 THR A 73 5.988 -3.383 1.519 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.307 -3.703 2.455 1.00 0.00 H new ATOM 0 HG22 THR A 73 9.024 -4.465 4.038 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.807 -5.409 2.545 1.00 0.00 H new ATOM 155 N CYS A 74 5.520 -3.492 5.434 1.00 0.00 N ATOM 156 CA CYS A 74 5.341 -3.033 6.803 1.00 0.00 C ATOM 157 C CYS A 74 4.031 -3.560 7.365 1.00 0.00 C ATOM 158 O CYS A 74 3.802 -3.520 8.574 1.00 0.00 O ATOM 159 CB CYS A 74 5.375 -1.501 6.883 1.00 0.00 C ATOM 160 SG CYS A 74 4.192 -0.646 5.791 1.00 0.00 S ATOM 0 H CYS A 74 5.060 -2.918 4.727 1.00 0.00 H new ATOM 0 HA CYS A 74 6.166 -3.420 7.401 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.178 -1.202 7.912 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.382 -1.162 6.639 1.00 0.00 H new ATOM 0 HG CYS A 74 4.262 -1.151 4.595 1.00 0.00 H new ATOM 165 N SER A 75 3.184 -4.062 6.467 1.00 0.00 N ATOM 166 CA SER A 75 1.854 -4.554 6.822 1.00 0.00 C ATOM 167 C SER A 75 0.987 -3.418 7.359 1.00 0.00 C ATOM 168 O SER A 75 -0.016 -3.645 8.036 1.00 0.00 O ATOM 169 CB SER A 75 1.947 -5.705 7.831 1.00 0.00 C ATOM 170 OG SER A 75 3.098 -6.502 7.585 1.00 0.00 O ATOM 0 H SER A 75 3.401 -4.139 5.473 1.00 0.00 H new ATOM 0 HA SER A 75 1.381 -4.942 5.920 1.00 0.00 H new ATOM 0 HB2 SER A 75 1.987 -5.304 8.844 1.00 0.00 H new ATOM 0 HB3 SER A 75 1.051 -6.323 7.768 1.00 0.00 H new ATOM 0 HG SER A 75 3.139 -7.229 8.241 1.00 0.00 H new ATOM 176 N ASN A 76 1.385 -2.194 7.055 1.00 0.00 N ATOM 177 CA ASN A 76 0.606 -1.029 7.417 1.00 0.00 C ATOM 178 C ASN A 76 -0.175 -0.545 6.201 1.00 0.00 C ATOM 179 O ASN A 76 0.339 -0.545 5.079 1.00 0.00 O ATOM 180 CB ASN A 76 1.523 0.072 7.981 1.00 0.00 C ATOM 181 CG ASN A 76 1.418 1.400 7.247 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.544 2.218 7.535 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.315 1.623 6.301 1.00 0.00 N ATOM 0 H ASN A 76 2.249 -1.984 6.555 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.107 -1.290 8.199 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.281 0.229 9.032 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.556 -0.273 7.940 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.299 2.499 5.779 1.00 0.00 H new ATOM 0 HD22 ASN A 76 3.023 0.919 6.093 1.00 0.00 H new ATOM 190 N VAL A 77 -1.428 -0.187 6.413 1.00 0.00 N ATOM 191 CA VAL A 77 -2.256 0.323 5.337 1.00 0.00 C ATOM 192 C VAL A 77 -1.932 1.796 5.090 1.00 0.00 C ATOM 193 O VAL A 77 -2.013 2.631 5.997 1.00 0.00 O ATOM 194 CB VAL A 77 -3.769 0.108 5.628 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.022 -0.033 7.120 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.631 1.216 5.030 1.00 0.00 C ATOM 0 H VAL A 77 -1.894 -0.240 7.319 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.032 -0.238 4.429 1.00 0.00 H new ATOM 0 HB VAL A 77 -4.060 -0.823 5.142 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.087 -0.182 7.296 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -3.467 -0.889 7.504 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -3.693 0.871 7.632 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.680 1.024 5.258 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.337 2.176 5.455 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -4.493 1.241 3.949 1.00 0.00 H new ATOM 206 N ASN A 78 -1.533 2.094 3.861 1.00 0.00 N ATOM 207 CA ASN A 78 -1.116 3.440 3.483 1.00 0.00 C ATOM 208 C ASN A 78 -2.329 4.286 3.114 1.00 0.00 C ATOM 209 O ASN A 78 -3.417 4.093 3.658 1.00 0.00 O ATOM 210 CB ASN A 78 -0.152 3.367 2.293 1.00 0.00 C ATOM 211 CG ASN A 78 1.307 3.386 2.711 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.890 4.450 2.923 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.908 2.211 2.818 1.00 0.00 N ATOM 0 H ASN A 78 -1.489 1.415 3.101 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.611 3.903 4.330 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.350 2.457 1.727 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.344 4.206 1.625 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.891 2.164 3.085 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.388 1.353 2.633 1.00 0.00 H new ATOM 220 N TRP A 79 -2.152 5.213 2.181 1.00 0.00 N ATOM 221 CA TRP A 79 -3.260 5.977 1.670 1.00 0.00 C ATOM 222 C TRP A 79 -4.081 5.051 0.799 1.00 0.00 C ATOM 223 O TRP A 79 -3.511 4.225 0.082 1.00 0.00 O ATOM 224 CB TRP A 79 -2.741 7.178 0.873 1.00 0.00 C ATOM 225 CG TRP A 79 -3.811 8.074 0.326 1.00 0.00 C ATOM 226 CD1 TRP A 79 -4.995 8.395 0.919 1.00 0.00 C ATOM 227 CD2 TRP A 79 -3.784 8.774 -0.924 1.00 0.00 C ATOM 228 NE1 TRP A 79 -5.713 9.242 0.110 1.00 0.00 N ATOM 229 CE2 TRP A 79 -4.988 9.495 -1.025 1.00 0.00 C ATOM 230 CE3 TRP A 79 -2.856 8.861 -1.969 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -5.289 10.293 -2.128 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -3.156 9.652 -3.062 1.00 0.00 C ATOM 233 CH2 TRP A 79 -4.362 10.359 -3.134 1.00 0.00 C ATOM 0 H TRP A 79 -1.249 5.447 1.769 1.00 0.00 H new ATOM 0 HA TRP A 79 -3.878 6.368 2.478 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.085 7.767 1.514 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -2.133 6.813 0.045 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -5.321 8.036 1.884 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -6.636 9.621 0.320 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -1.923 8.320 -1.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -6.219 10.839 -2.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -2.448 9.726 -3.874 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -4.566 10.969 -4.001 1.00 0.00 H new ATOM 244 N ALA A 80 -5.399 5.176 0.892 1.00 0.00 N ATOM 245 CA ALA A 80 -6.340 4.314 0.181 1.00 0.00 C ATOM 246 C ALA A 80 -5.874 3.961 -1.224 1.00 0.00 C ATOM 247 O ALA A 80 -6.019 2.830 -1.667 1.00 0.00 O ATOM 248 CB ALA A 80 -7.697 4.989 0.115 1.00 0.00 C ATOM 0 H ALA A 80 -5.851 5.885 1.469 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.405 3.380 0.739 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.398 4.345 -0.416 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.063 5.169 1.126 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -7.606 5.938 -0.413 1.00 0.00 H new ATOM 254 N ARG A 81 -5.276 4.918 -1.905 1.00 0.00 N ATOM 255 CA ARG A 81 -4.924 4.729 -3.298 1.00 0.00 C ATOM 256 C ARG A 81 -3.463 5.066 -3.557 1.00 0.00 C ATOM 257 O ARG A 81 -3.115 5.572 -4.625 1.00 0.00 O ATOM 258 CB ARG A 81 -5.812 5.619 -4.153 1.00 0.00 C ATOM 259 CG ARG A 81 -6.014 6.989 -3.531 1.00 0.00 C ATOM 260 CD ARG A 81 -7.492 7.311 -3.355 1.00 0.00 C ATOM 261 NE ARG A 81 -8.006 8.115 -4.465 1.00 0.00 N ATOM 262 CZ ARG A 81 -9.274 8.505 -4.593 1.00 0.00 C ATOM 263 NH1 ARG A 81 -10.185 8.167 -3.688 1.00 0.00 N ATOM 264 NH2 ARG A 81 -9.632 9.240 -5.640 1.00 0.00 N ATOM 0 H ARG A 81 -5.025 5.829 -1.520 1.00 0.00 H new ATOM 0 HA ARG A 81 -5.073 3.680 -3.554 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.367 5.732 -5.142 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.780 5.138 -4.292 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -5.515 7.027 -2.563 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -5.548 7.747 -4.160 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -8.061 6.384 -3.283 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -7.639 7.848 -2.418 1.00 0.00 H new ATOM 0 HE ARG A 81 -7.348 8.396 -5.191 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -9.918 7.602 -2.882 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -11.152 8.473 -3.799 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -8.938 9.503 -6.340 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -10.601 9.542 -5.744 1.00 0.00 H new ATOM 278 N ARG A 82 -2.611 4.803 -2.580 1.00 0.00 N ATOM 279 CA ARG A 82 -1.184 5.033 -2.753 1.00 0.00 C ATOM 280 C ARG A 82 -0.639 4.139 -3.863 1.00 0.00 C ATOM 281 O ARG A 82 -0.974 2.961 -3.937 1.00 0.00 O ATOM 282 CB ARG A 82 -0.430 4.760 -1.450 1.00 0.00 C ATOM 283 CG ARG A 82 -0.103 6.013 -0.656 1.00 0.00 C ATOM 284 CD ARG A 82 1.343 6.018 -0.189 1.00 0.00 C ATOM 285 NE ARG A 82 1.911 7.364 -0.178 1.00 0.00 N ATOM 286 CZ ARG A 82 3.075 7.686 -0.741 1.00 0.00 C ATOM 287 NH1 ARG A 82 3.797 6.763 -1.359 1.00 0.00 N ATOM 288 NH2 ARG A 82 3.513 8.936 -0.683 1.00 0.00 N ATOM 0 H ARG A 82 -2.877 4.434 -1.667 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.036 6.077 -3.028 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -1.027 4.093 -0.828 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.497 4.235 -1.681 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.290 6.893 -1.271 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.765 6.080 0.207 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.402 5.592 0.812 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.937 5.379 -0.843 1.00 0.00 H new ATOM 0 HE ARG A 82 1.384 8.102 0.289 1.00 0.00 H new ATOM 0 HH11 ARG A 82 3.463 5.801 -1.406 1.00 0.00 H new ATOM 0 HH12 ARG A 82 4.687 7.015 -1.788 1.00 0.00 H new ATOM 0 HH21 ARG A 82 2.959 9.649 -0.208 1.00 0.00 H new ATOM 0 HH22 ARG A 82 4.404 9.185 -1.113 1.00 0.00 H new ATOM 302 N SER A 83 0.181 4.700 -4.734 1.00 0.00 N ATOM 303 CA SER A 83 0.795 3.919 -5.797 1.00 0.00 C ATOM 304 C SER A 83 1.805 2.943 -5.201 1.00 0.00 C ATOM 305 O SER A 83 1.921 1.794 -5.628 1.00 0.00 O ATOM 306 CB SER A 83 1.484 4.849 -6.792 1.00 0.00 C ATOM 307 OG SER A 83 1.662 6.139 -6.227 1.00 0.00 O ATOM 0 H SER A 83 0.437 5.687 -4.728 1.00 0.00 H new ATOM 0 HA SER A 83 0.024 3.354 -6.321 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.451 4.434 -7.077 1.00 0.00 H new ATOM 0 HB3 SER A 83 0.888 4.923 -7.702 1.00 0.00 H new ATOM 0 HG SER A 83 2.270 6.080 -5.461 1.00 0.00 H new ATOM 313 N GLU A 84 2.530 3.429 -4.203 1.00 0.00 N ATOM 314 CA GLU A 84 3.527 2.643 -3.499 1.00 0.00 C ATOM 315 C GLU A 84 3.550 3.065 -2.034 1.00 0.00 C ATOM 316 O GLU A 84 3.056 4.143 -1.700 1.00 0.00 O ATOM 317 CB GLU A 84 4.915 2.829 -4.137 1.00 0.00 C ATOM 318 CG GLU A 84 4.978 3.907 -5.217 1.00 0.00 C ATOM 319 CD GLU A 84 4.962 5.315 -4.655 1.00 0.00 C ATOM 320 OE1 GLU A 84 5.977 5.735 -4.070 1.00 0.00 O ATOM 321 OE2 GLU A 84 3.930 6.013 -4.807 1.00 0.00 O ATOM 0 H GLU A 84 2.441 4.385 -3.859 1.00 0.00 H new ATOM 0 HA GLU A 84 3.268 1.586 -3.568 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.631 3.076 -3.353 1.00 0.00 H new ATOM 0 HB3 GLU A 84 5.232 1.880 -4.570 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.884 3.768 -5.808 1.00 0.00 H new ATOM 0 HG3 GLU A 84 4.133 3.783 -5.895 1.00 0.00 H new ATOM 328 N CYS A 85 4.093 2.215 -1.166 1.00 0.00 N ATOM 329 CA CYS A 85 4.166 2.508 0.261 1.00 0.00 C ATOM 330 C CYS A 85 4.934 3.801 0.517 1.00 0.00 C ATOM 331 O CYS A 85 5.885 4.129 -0.192 1.00 0.00 O ATOM 332 CB CYS A 85 4.834 1.350 1.020 1.00 0.00 C ATOM 333 SG CYS A 85 4.835 1.547 2.836 1.00 0.00 S ATOM 0 H CYS A 85 4.491 1.313 -1.429 1.00 0.00 H new ATOM 0 HA CYS A 85 3.146 2.630 0.625 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.322 0.421 0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.864 1.251 0.676 1.00 0.00 H new ATOM 0 HG CYS A 85 5.615 0.654 3.369 1.00 0.00 H new ATOM 338 N ASN A 86 4.517 4.524 1.543 1.00 0.00 N ATOM 339 CA ASN A 86 5.192 5.752 1.941 1.00 0.00 C ATOM 340 C ASN A 86 6.356 5.424 2.864 1.00 0.00 C ATOM 341 O ASN A 86 7.224 6.258 3.118 1.00 0.00 O ATOM 342 CB ASN A 86 4.211 6.689 2.652 1.00 0.00 C ATOM 343 CG ASN A 86 4.776 8.081 2.878 1.00 0.00 C ATOM 344 OD1 ASN A 86 4.991 8.838 1.933 1.00 0.00 O ATOM 345 ND2 ASN A 86 5.016 8.429 4.136 1.00 0.00 N ATOM 0 H ASN A 86 3.711 4.282 2.119 1.00 0.00 H new ATOM 0 HA ASN A 86 5.571 6.251 1.049 1.00 0.00 H new ATOM 0 HB2 ASN A 86 3.298 6.765 2.062 1.00 0.00 H new ATOM 0 HB3 ASN A 86 3.934 6.255 3.613 1.00 0.00 H new ATOM 0 HD21 ASN A 86 5.392 9.353 4.347 1.00 0.00 H new ATOM 0 HD22 ASN A 86 4.824 7.772 4.892 1.00 0.00 H new ATOM 352 N MET A 87 6.369 4.196 3.360 1.00 0.00 N ATOM 353 CA MET A 87 7.389 3.767 4.299 1.00 0.00 C ATOM 354 C MET A 87 8.400 2.851 3.623 1.00 0.00 C ATOM 355 O MET A 87 9.608 3.090 3.692 1.00 0.00 O ATOM 356 CB MET A 87 6.742 3.053 5.491 1.00 0.00 C ATOM 357 CG MET A 87 6.023 3.991 6.450 1.00 0.00 C ATOM 358 SD MET A 87 4.328 4.340 5.945 1.00 0.00 S ATOM 359 CE MET A 87 3.779 5.372 7.301 1.00 0.00 C ATOM 0 H MET A 87 5.682 3.479 3.126 1.00 0.00 H new ATOM 0 HA MET A 87 7.917 4.651 4.658 1.00 0.00 H new ATOM 0 HB2 MET A 87 6.032 2.314 5.119 1.00 0.00 H new ATOM 0 HB3 MET A 87 7.511 2.508 6.038 1.00 0.00 H new ATOM 0 HG2 MET A 87 6.017 3.550 7.447 1.00 0.00 H new ATOM 0 HG3 MET A 87 6.577 4.927 6.519 1.00 0.00 H new ATOM 0 HE1 MET A 87 2.744 5.671 7.135 1.00 0.00 H new ATOM 0 HE2 MET A 87 3.850 4.814 8.235 1.00 0.00 H new ATOM 0 HE3 MET A 87 4.408 6.260 7.360 1.00 0.00 H new ATOM 369 N CYS A 88 7.906 1.818 2.951 1.00 0.00 N ATOM 370 CA CYS A 88 8.779 0.841 2.313 1.00 0.00 C ATOM 371 C CYS A 88 9.044 1.198 0.857 1.00 0.00 C ATOM 372 O CYS A 88 9.943 0.636 0.229 1.00 0.00 O ATOM 373 CB CYS A 88 8.156 -0.549 2.394 1.00 0.00 C ATOM 374 SG CYS A 88 7.376 -0.919 3.998 1.00 0.00 S ATOM 0 H CYS A 88 6.909 1.636 2.834 1.00 0.00 H new ATOM 0 HA CYS A 88 9.731 0.848 2.845 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.408 -0.647 1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 88 8.927 -1.294 2.196 1.00 0.00 H new ATOM 0 HG CYS A 88 6.202 -1.442 3.800 1.00 0.00 H new ATOM 379 N ASN A 89 8.237 2.111 0.325 1.00 0.00 N ATOM 380 CA ASN A 89 8.361 2.558 -1.068 1.00 0.00 C ATOM 381 C ASN A 89 8.039 1.423 -2.033 1.00 0.00 C ATOM 382 O ASN A 89 8.389 1.477 -3.210 1.00 0.00 O ATOM 383 CB ASN A 89 9.763 3.102 -1.361 1.00 0.00 C ATOM 384 CG ASN A 89 9.863 4.597 -1.147 1.00 0.00 C ATOM 385 OD1 ASN A 89 9.534 5.392 -2.029 1.00 0.00 O ATOM 386 ND2 ASN A 89 10.330 4.988 0.027 1.00 0.00 N ATOM 0 H ASN A 89 7.481 2.563 0.840 1.00 0.00 H new ATOM 0 HA ASN A 89 7.642 3.364 -1.212 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.486 2.598 -0.720 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.032 2.867 -2.391 1.00 0.00 H new ATOM 0 HD21 ASN A 89 10.430 5.982 0.231 1.00 0.00 H new ATOM 0 HD22 ASN A 89 10.591 4.295 0.729 1.00 0.00 H new ATOM 393 N THR A 90 7.374 0.398 -1.530 1.00 0.00 N ATOM 394 CA THR A 90 6.991 -0.735 -2.348 1.00 0.00 C ATOM 395 C THR A 90 5.694 -0.434 -3.092 1.00 0.00 C ATOM 396 O THR A 90 4.679 -0.114 -2.474 1.00 0.00 O ATOM 397 CB THR A 90 6.824 -2.007 -1.486 1.00 0.00 C ATOM 398 OG1 THR A 90 8.112 -2.560 -1.187 1.00 0.00 O ATOM 399 CG2 THR A 90 5.970 -3.054 -2.191 1.00 0.00 C ATOM 0 H THR A 90 7.088 0.329 -0.553 1.00 0.00 H new ATOM 0 HA THR A 90 7.785 -0.914 -3.073 1.00 0.00 H new ATOM 0 HB THR A 90 6.317 -1.723 -0.564 1.00 0.00 H new ATOM 0 HG1 THR A 90 8.003 -3.365 -0.639 1.00 0.00 H new ATOM 0 HG21 THR A 90 5.875 -3.934 -1.555 1.00 0.00 H new ATOM 0 HG22 THR A 90 4.981 -2.642 -2.391 1.00 0.00 H new ATOM 0 HG23 THR A 90 6.443 -3.336 -3.132 1.00 0.00 H new ATOM 407 N PRO A 91 5.718 -0.504 -4.432 1.00 0.00 N ATOM 408 CA PRO A 91 4.529 -0.271 -5.248 1.00 0.00 C ATOM 409 C PRO A 91 3.456 -1.316 -4.970 1.00 0.00 C ATOM 410 O PRO A 91 3.775 -2.501 -4.840 1.00 0.00 O ATOM 411 CB PRO A 91 5.038 -0.380 -6.692 1.00 0.00 C ATOM 412 CG PRO A 91 6.521 -0.246 -6.593 1.00 0.00 C ATOM 413 CD PRO A 91 6.895 -0.810 -5.253 1.00 0.00 C ATOM 0 HA PRO A 91 4.065 0.693 -5.038 1.00 0.00 H new ATOM 0 HB2 PRO A 91 4.757 -1.334 -7.138 1.00 0.00 H new ATOM 0 HB3 PRO A 91 4.613 0.403 -7.320 1.00 0.00 H new ATOM 0 HG2 PRO A 91 7.017 -0.789 -7.398 1.00 0.00 H new ATOM 0 HG3 PRO A 91 6.826 0.797 -6.677 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.085 -1.882 -5.304 1.00 0.00 H new ATOM 0 HD3 PRO A 91 7.797 -0.345 -4.856 1.00 0.00 H new ATOM 421 N LYS A 92 2.205 -0.846 -4.917 1.00 0.00 N ATOM 422 CA LYS A 92 1.027 -1.624 -4.495 1.00 0.00 C ATOM 423 C LYS A 92 1.224 -3.141 -4.550 1.00 0.00 C ATOM 424 O LYS A 92 1.477 -3.774 -3.526 1.00 0.00 O ATOM 425 CB LYS A 92 -0.179 -1.228 -5.349 1.00 0.00 C ATOM 426 CG LYS A 92 -1.507 -1.473 -4.664 1.00 0.00 C ATOM 427 CD LYS A 92 -2.675 -1.242 -5.606 1.00 0.00 C ATOM 428 CE LYS A 92 -3.806 -0.509 -4.908 1.00 0.00 C ATOM 429 NZ LYS A 92 -5.035 -0.456 -5.739 1.00 0.00 N ATOM 0 H LYS A 92 1.974 0.114 -5.173 1.00 0.00 H new ATOM 0 HA LYS A 92 0.860 -1.381 -3.446 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -0.101 -0.172 -5.607 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.152 -1.787 -6.284 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.539 -2.496 -4.288 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.599 -0.813 -3.801 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.341 -0.665 -6.468 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -3.036 -2.199 -5.983 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.029 -1.004 -3.963 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.487 0.505 -4.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.781 0.053 -5.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.830 0.039 -6.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -5.356 -1.423 -5.946 1.00 0.00 H new ATOM 443 N TYR A 93 1.102 -3.722 -5.732 1.00 0.00 N ATOM 444 CA TYR A 93 1.277 -5.154 -5.884 1.00 0.00 C ATOM 445 C TYR A 93 2.372 -5.447 -6.901 1.00 0.00 C ATOM 446 O TYR A 93 2.245 -6.337 -7.741 1.00 0.00 O ATOM 447 CB TYR A 93 -0.043 -5.811 -6.292 1.00 0.00 C ATOM 448 CG TYR A 93 -1.030 -5.924 -5.152 1.00 0.00 C ATOM 449 CD1 TYR A 93 -0.715 -6.645 -4.005 1.00 0.00 C ATOM 450 CD2 TYR A 93 -2.272 -5.306 -5.219 1.00 0.00 C ATOM 451 CE1 TYR A 93 -1.610 -6.744 -2.958 1.00 0.00 C ATOM 452 CE2 TYR A 93 -3.173 -5.402 -4.175 1.00 0.00 C ATOM 453 CZ TYR A 93 -2.838 -6.122 -3.047 1.00 0.00 C ATOM 454 OH TYR A 93 -3.733 -6.218 -2.006 1.00 0.00 O ATOM 0 H TYR A 93 0.883 -3.226 -6.596 1.00 0.00 H new ATOM 0 HA TYR A 93 1.582 -5.576 -4.926 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.494 -5.234 -7.099 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.161 -6.806 -6.687 1.00 0.00 H new ATOM 0 HD1 TYR A 93 0.245 -7.135 -3.932 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.538 -4.742 -6.101 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.350 -7.306 -2.073 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -4.135 -4.915 -4.242 1.00 0.00 H new ATOM 0 HH TYR A 93 -4.548 -5.722 -2.229 1.00 0.00 H new